Datasets:

allenai

/

layout_distribution_shift

like 0

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[ "C4—C3—H3B", "H3A—C3—H3B", "C4—C3—H3C", "H3A—C3—H3C", "H3B—C3—H3C", "C3—C4—N1", "C3—C4—H4A", "N1—C4—H4A", "C3—C4—H4B", "N1—C4—H4B", "H4A—C4—H4B", "N1—C5—C10", "N1—C5—C6", "C10—C5—C6", "C7—C6—C5", "C7—C6—H6", "C5—C6—H6", "C6—C7—C8", "C6—C7—H7", "C8—C7—H7", "C9—C8—C7", "C9—C8—C21", "C7—C8—C21", "C8—C9—C10", "C8—C9—O4", "C10—C9—O4", "C9—C10—C5", "C9—C10—H10", "C5—C10—H10", "C20—C11—O4", "C20—C11—C12", "O4—C11—C12", "C11—C12—C13", "C11—C12—H12", "C13—C12—H12", "N2—C13—C12", "N2—C13—C18", "C12—C13—C18", "N2—C14—C15", "N2—C14—H14A", "C15—C14—H14A", "N2—C14—H14B", "C15—C14—H14B", "H14A—C14—H14B", "C14—C15—H15A", "C14—C15—H15B", "H15A—C15—H15B", "C14—C15—H15C", "H15A—C15—H15C", "109.5", "109.5", "109.5", "109.5", "109.5", "126.8", "(6)", "105.6", "105.6", "105.6", "105.6", "106.1", "121.3", "(4)", "122.4", "(4)", "116.3", "(4)", "121.4", "(4)", "119.3", "119.3", "122.9", "(4)", "118.6", "118.6", "115.5", "(4)", "122.2", "(4)", "122.4", "(4)", "122.5", "(4)", "122.8", "(4)", "114.6", "(4)", "121.4", "(4)", "119.3", "119.3", "123.0", "(4)", "122.4", "(4)", "114.5", "(4)", "121.6", "(4)", "119.2", "119.2", "122.4", "(4)", "121.4", "(4)", "116.2", "(4)", "114.0", "(5)", "108.8", "108.8", "108.8", "108.8", "107.7", "109.5", "109.5", "109.5", "109.5", "109.5", "C8—C21—C20", "N3—C21—C22", "C8—C21—C22", "C20—C21—C22", "C23—C22—C27", "C23—C22—C21", "C27—C22—C21", "C22—C23—C24", "C22—C23—H23", "C24—C23—H23", "C25—C24—C23", "C25—C24—H24", "C23—C24—H24", "C26—C25—C24", "C26—C25—H25", "C24—C25—H25", "C25—C26—C27", "C25—C26—H26", "C27—C26—H26", "C22—C27—C26", "C22—C27—C28", "C26—C27—C28", "O1—C28—N3", "O1—C28—C27", "N3—C28—C27", "N4—C29—C30", "N4—C29—H29", "C30—C29—H29", "C31—C30—C35", "C31—C30—C29", "C35—C30—C29", "C30—C31—C32", "C30—C31—H31", "C32—C31—H31", "C33—C32—C31", "C33—C32—H32", "C31—C32—H32", "O2—C33—C34", "O2—C33—C32", "C34—C33—C32", "C33—C34—C35", "C33—C34—H34", "C35—C34—H34", "O3—C35—C30", "O3—C35—C34", "C30—C35—C34", "C5—N1—C4", "C5—N1—C2", "C4—N1—C2", "supplementary", "materials", "110.6", "(3)", "99.2", "(3)", "111.6", "(3)", "114.9", "(3)", "121.7", "(4)", "127.8", "(4)", "110.5", "(3)", "117.1", "(4)", "121.5", "121.5", "121.9", "(4)", "119.0", "119.0", "120.8", "(4)", "119.6", "119.6", "117.5", "(4)", "121.2", "121.2", "120.9", "(4)", "109.7", "(4)", "129.3", "(4)", "126.1", "(4)", "128.4", "(4)", "105.4", "(4)", "121.0", "(4)", "119.5", "119.5", "119.9", "(4)", "119.7", "(4)", "120.4", "(4)", "120.2", "(5)", "119.9", "119.9", "119.6", "(5)", "120.2", "120.2", "121.9", "(5)", "116.2", "(5)", "121.9", "(4)", "117.8", "(4)", "121.1", "121.1", "124.3", "(4)", "115.0", "(4)", "120.7", "(4)", "121.0", "(5)", "120.4", "(4)", "118.4", "(4)", "sup-7" ]

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[ "organic", "compounds", "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "2-[(2,4-Dihydroxybenzylidene)amino]-", "30,60-bis(ethylamino)spiro[isoindoline-", "1,90", "-xanthen]-3-one", "Zhi-Hong", "Xu,", "Yan-Ling", "Zhang,", "Yan-Ru", "Zhao", "and", "Feng-Ling", "Yang*", "College", "of", "Chemistry", "and", "Chemical", "Engineering,", "Xuchang", "University,", "Xuchang,", "Henan", "Province", "461000,", "People’s", "Republic", "of", "China", "Correspondence", "e-mail:", "xuzhihong1980@yahoo.cn", "Received", "20", "April", "2010;", "accepted", "25", "April", "2010", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "296", "K;", "mean", "(C–C)", "=", "0.007", "A˚;", "R", "factor", "=", "0.071;", "wR", "factor", "=", "0.216;", "data-to-parameter", "ratio", "=", "13.5.", "The", "title", "compound,", "C35H36N4O4,", "was", "prepared", "as", "a", "spiro-", "lactam", "ring", "formation", "of", "rhodamine", "B", "dye", "for", "comparison", "with", "a", "ring-opened", "form.", "The", "xanthene", "ring", "system", "is", "approximately", "planar.", "The", "r.m.s.", "deviation", "from", "planarity", "is", "0.064", "(6)", "A˚", "for", "the", "xanthene", "ring.", "The", "dihedral", "angles", "formed", "by", "the", "spirolactam", "and", "2,4-dihydroxybenzene", "rings", "with", "the", "xanthene", "ring", "system", "are", "86.6", "(9)", "and", "88.0", "(9)", ",", "respectively.", "Related", "literature", "For", "the", "structures", "of", "rhodamine", "derivatives", "bearing", "a", "lactam", "moiety,", "see:", "Deng", "et", "al.", "(2009);", "Kwon", "et", "al.", "(2005);", "Tian", "&", "Peng", "(2008);", "Wu", "et", "al.", "(2007);", "Xu", "et", "al.", "(2009);", "Zhang", "et", "al.", "(2008).", "Experimental", "Crystal", "data", "C35H36N4O4", "Mr", "=", "576.68", "Monoclinic,", "P21=c", "a", "=", "9.4461", "(4)", "A˚", "b", "=", "26.6905", "(12)", "A˚", "c", "=", "12.2453", "(5)", "A˚", "=", "104.423", "(2)", "Data", "collection", "Bruker", "APEXII", "CCD", "diffractometer", "Absorption", "correction:", "multi-scan", "(SADABS;", "Sheldrick,", "1996)", "Tmin", "=", "0.979,", "Tmax", "=", "0.982", "Refinement", "R[F2", ">", "2", "(F2)]", "=", "0.070", "wR(F2)", "=", "0.215", "S", "=", "1.02", "5310", "reflections", "V", "=", "2990.0", "(2)", "A˚", "3", "Z", "=", "4", "Mo", "K", "radiation", "=", "0.09", "mm", "1", "T", "=", "296", "K", "0.25", "0.23", "0.21", "mm", "15630", "measured", "reflections", "5310", "independent", "reflections", "2162", "reflections", "with", "I", ">", "2", "(I)", "Rint", "=", "0.087", "393", "parameters", "H-atom", "parameters", "constrained", "max", "=", "0.25", "e", "A˚", "3", "min", "=", "0.22", "e", "A˚", "3", "Data", "collection:", "APEX2", "(Bruker,", "2005);", "cell", "refinement:", "SAINT", "(Bruker,", "1998);", "data", "reduction:", "SAINT;", "program(s)", "used", "to", "solve", "structure:", "SHELXS97", "(Sheldrick,", "2008);", "program(s)", "used", "to", "refine", "structure:", "SHELXL97", "(Sheldrick,", "2008);", "molecular", "graphics:", "SHELXTL", "(Sheldrick,", "2008);", "software", "used", "to", "prepare", "material", "for", "publication:", "SHELXTL.", "The", "authors", "thank", "the", "Natural", "Science", "Foundation", "of", "the", "Education", "Department", "of", "Henan", "Province", "(2010B150029)", "and", "Science", "and", "Technique", "Foundation", "of", "Henan", "Province", "(0624290013,", "082300420110)", "for", "support.", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "JH2147).", "References", "Bruker", "(1998).", "SAINT.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Bruker", "(2005).", "APEX2.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Deng,", "W.-J.,", "Sun,", "D.,", "Su,", "B.-Y.,", "Wang,", "S.-P.", "&", "Zheng,", "H.", "(2009).", "Acta", "Cryst.", "E65,", "o1464.", "Kwon,", "J.", "Y.,", "Jang,", "Y.", "J.,", "Lee,", "Y.", "J.,", "Kim,", "K.", "M.,", "Seo,", "M.", "S.,", "Nam,", "W.", "&", "Yoon,", "I.", "(2005).", "J.", "Am.", "Chem.", "Soc.", "127,", "10107–10111.", "Sheldrick,", "G.", "M.", "(1996).", "SADABS.", "University", "of", "Go¨", "ttingen,", "Germany.", "Sheldrick,", "G.", "M.", "(2008).", "Acta", "Cryst.", "A64,", "112–122.", "Tian,", "M.-Z.", "&", "Peng,", "X.-J.", "(2008).", "Acta", "Cryst.", "E64,", "o1645.", "Wu,", "D.,", "Huang,", "W.,", "Duan,", "C.-Y.,", "Lin,", "Z.-H.", "&", "Meng,", "Q.-J.", "(2007).", "Inorg.", "Chem.", "46,", "1538–1540.", "Xu,", "Z.-H.,", "Wang,", "H.-S.,", "Tao,", "L.-T.", "&", "Wang,", "H.-W.", "(2009).", "Acta", "Cryst.", "E65,", "o1876.", "Zhang,", "L.-Z.,", "Peng,", "X.-J.,", "Gao,", "S.", "&", "Fan,", "J.-L.", "(2008).", "Acta", "Cryst.", "E64,", "o403.", "o1504", "Xu", "et", "al.", "doi:10.1107/S1600536810015126", "Acta", "Cryst.", "(2010).", "E66,", "o1504" ]

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[ "supplementary", "materials", "H15B—C15—H15C", "C17—C16—H16A", "C17—C16—H16B", "H16A—C16—H16B", "C17—C16—H16C", "H16A—C16—H16C", "H16B—C16—H16C", "C16—C17—N2", "C16—C17—H17A", "N2—C17—H17A", "C16—C17—H17B", "N1—C5—C6—C7", "C10—C5—C6—C7", "C5—C6—C7—C8", "C6—C7—C8—C9", "C6—C7—C8—C21", "C7—C8—C9—C10", "C21—C8—C9—C10", "C7—C8—C9—O4", "C21—C8—C9—O4", "C8—C9—C10—C5", "O4—C9—C10—C5", "N1—C5—C10—C9", "C6—C5—C10—C9", "C20—C11—C12—C13", "O4—C11—C12—C13", "C11—C12—C13—N2", "C11—C12—C13—C18", "N2—C13—C18—C19", "C12—C13—C18—C19", "C13—C18—C19—C20", "O4—C11—C20—C19", "C12—C11—C20—C19", "O4—C11—C20—C21", "C12—C11—C20—C21", "C18—C19—C20—C11", "C18—C19—C20—C21", "C9—C8—C21—N3", "C7—C8—C21—N3", "C9—C8—C21—C20", "C7—C8—C21—C20", "C9—C8—C21—C22", "C7—C8—C21—C22", "C11—C20—C21—N3", "C19—C20—C21—N3", "C11—C20—C21—C8", "C19—C20—C21—C8", "C11—C20—C21—C22", "C19—C20—C21—C22", "sup-8", "109.5", "109.5", "109.5", "109.5", "109.5", "109.5", "109.5", "114.0", "(5)", "108.8", "108.8", "108.8", "−177.1", "(4)", "1.8", "(7)", "−1.2", "(7)", "−0.3", "(6)", "179.8", "(4)", "1.1", "(6)", "−179.0", "(4)", "−179.2", "(4)", "0.7", "(6)", "−0.4", "(7)", "179.8", "(4)", "177.9", "(4)", "−1.1", "(7)", "−0.2", "(7)", "179.5", "(4)", "−179.5", "(4)", "0.9", "(6)", "179.8", "(4)", "−0.7", "(7)", "−0.3", "(7)", "179.6", "(4)", "−0.8", "(6)", "2.7", "(6)", "−177.6", "(4)", "1.0", "(6)", "177.9", "(4)", "−126.4", "(4)", "53.5", "(5)", "−5.0", "(5)", "174.9", "(4)", "124.3", "(4)", "−55.8", "(5)", "125.3", "(4)", "−51.4", "(5)", "3.4", "(5)", "−173.3", "(4)", "−124.1", "(4)", "59.2", "(5)", "C13—N2—C14", "C13—N2—C17", "C14—N2—C17", "C28—N3—N4", "C28—N3—C21", "N4—N3—C21", "C29—N4—N3", "C33—O2—H2", "C35—O3—H3", "C11—O4—C9", "C25—C26—C27—C28", "C22—C27—C28—O1", "C26—C27—C28—O1", "C22—C27—C28—N3", "C26—C27—C28—N3", "N4—C29—C30—C31", "N4—C29—C30—C35", "C35—C30—C31—C32", "C29—C30—C31—C32", "C30—C31—C32—C33", "C31—C32—C33—O2", "C31—C32—C33—C34", "O2—C33—C34—C35", "C32—C33—C34—C35", "C31—C30—C35—O3", "C29—C30—C35—O3", "C31—C30—C35—C34", "C29—C30—C35—C34", "C33—C34—C35—O3", "C33—C34—C35—C30", "C10—C5—N1—C4", "C6—C5—N1—C4", "C10—C5—N1—C2", "C6—C5—N1—C2", "C3—C4—N1—C5", "C3—C4—N1—C2", "C1—C2—N1—C5", "C1—C2—N1—C4", "C12—C13—N2—C14", "C18—C13—N2—C14", "C12—C13—N2—C17", "C18—C13—N2—C17", "C15—C14—N2—C13", "C15—C14—N2—C17", "C16—C17—N2—C13", "C16—C17—N2—C14", "O1—C28—N3—N4", "C27—C28—N3—N4", "119.9", "(4)", "121.9", "(4)", "117.9", "(4)", "129.9", "(3)", "115.1", "(3)", "113.9", "(3)", "121.3", "(4)", "109.5", "109.5", "118.5", "(3)", "−176.9", "(4)", "179.4", "(4)", "−3.2", "(8)", "−0.6", "(5)", "176.8", "(4)", "176.7", "(4)", "−5.8", "(7)", "0.1", "(7)", "177.6", "(5)", "−1.6", "(8)", "−178.3", "(5)", "2.7", "(8)", "178.8", "(4)", "−2.2", "(8)", "179.1", "(5)", "1.6", "(7)", "0.3", "(7)", "−177.1", "(4)", "−178.1", "(4)", "0.7", "(7)", "−179.5", "(5)", "−0.6", "(8)", "5.7", "(7)", "−175.4", "(5)", "−145.1", "(8)", "29.7", "(12)", "78.6", "(6)", "−96.3", "(7)", "4.7", "(7)", "−175.8", "(4)", "179.7", "(5)", "−0.8", "(7)", "−83.1", "(6)", "101.7", "(6)", "79.7", "(7)", "−105.3", "(6)", "11.1", "(7)", "−168.9", "(4)" ]

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[ "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "Bis(2-hydroxyphenyl)methanone", "Richard", "Betz,*", "Thomas", "Gerber", "and", "Henk", "Schalekamp", "Nelson", "Mandela", "Metropolitan", "University,", "Summerstrand", "Campus,", "Department", "of", "Chemistry,", "University", "Way,", "Summerstrand,", "PO", "Box", "77000,", "Port", "Elizabeth", "6031,", "South", "Africa", "Correspondence", "e-mail:", "richard.betz@webmail.co.za", "Received", "23", "June", "2011;", "accepted", "28", "June", "2011", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "200", "K;", "mean", "(C–C)", "=", "0.002", "A˚;", "R", "factor", "=", "0.038;", "wR", "factor", "=", "0.106;", "data-to-parameter", "ratio", "=", "16.9.", "In", "the", "title", "compound,", "C13H10O3,", "a", "benzophenone", "derivative,", "the", "least-squares", "planes", "defined", "by", "the", "C", "atoms", "of", "the", "2-", "hydroxyphenyl", "rings", "intersect", "at", "an", "angle", "of", "45.49", "(3)", ".", "The", "substituents", "on", "the", "aromatic", "systems", "are", "both", "orientated", "towards", "the", "central", "O", "atom.", "Intra-", "as", "well", "as", "intermolecular", "O—H", "O", "hydrogen", "bonds", "are", "observed,", "the", "latter", "giving", "rise", "to", "the", "formation", "of", "centrosymmetric", "dimers.", "The", "closest", "centroid–centroid", "distance", "between", "two", "-systems", "is", "3.7934", "(7)", "A˚", ".", "Related", "literature", "For", "the", "crystal", "structure", "of", "benzophenone,", "see:", "Lobanova", "(1968);", "Kutzke", "et", "al.", "(2000);", "Fleischer", "et", "al.", "(1968);", "Bernstein", "et", "al.", "(2002);", "Moncol", "&", "Coppens", "(2004).", "For", "graph-set", "analysis", "of", "hydrogen", "bonds,", "see:", "Etter", "et", "al.", "(1990);", "Bernstein", "et", "al.", "(1995).", "Chelate", "ligands", "have", "found", "widespread", "use", "in", "coordination", "chemistry", "due", "to", "the", "enhanced", "thermodynamic", "stability", "of", "the", "resultant", "coordination", "compounds", "in", "relation", "to", "those", "exclu-", "sively", "applying", "comparable", "monodentate", "ligands,", "see:", "Gade", "(1998).", "Experimental", "Crystal", "data", "C13H10O3", "Mr", "=", "214.21", "Monoclinic,", "P21=c", "a", "=", "7.7371", "(2)", "A˚", "b", "=", "12.2169", "(4)", "A˚", "c", "=", "11.3419", "(3)", "A˚", "=", "110.610", "(2)", "V", "=", "1003.46", "(5)", "A˚3", "Z", "=", "4", "Mo", "K", "radiation", "Data", "collection", "Bruker", "APEXII", "CCD", "diffractometer", "9306", "measured", "reflections", "Refinement", "R[F", "2", ">", "2", "(F", "2)]", "=", "0.038", "wR(F", "2)", "=", "0.106", "S", "=", "1.05", "2483", "reflections", "Table", "1", "Hydrogen-bond", "geometry", "(A˚", ",", ").", "D—H", "A", "O2—H2", "O2—H2", "O3—H3", "O1", "O1i", "O1", "D—H", "0.84", "0.84", "0.84", "Symmetry", "code:", "(i)", "x", "þ", "2;", "y;", "z.", "H", "1.88", "2.44", "1.95", "A", "organic", "compounds", "=", "0.10", "mm", "1", "T", "=", "200", "K", "0.24", "0.20", "0.18", "mm", "2483", "independent", "reflections", "1939", "reflections", "with", "I", ">", "2", "(I)", "Rint", "=", "0.033", "147", "parameters", "H-atom", "parameters", "constrained", "max", "=", "0.27", "e", "A˚", "3", "min", "=", "0.19", "e", "A˚", "3", "D", "A", "2.6061", "(11)", "2.9976", "(12)", "2.6623", "(11)", "D—H", "A", "144", "124", "142", "Data", "collection:", "APEX2", "(Bruker,", "2010);", "cell", "refinement:", "SAINT", "(Bruker,", "2010);", "data", "reduction:", "SAINT;", "program(s)", "used", "to", "solve", "structure:", "SHELXS97", "(Sheldrick,", "2008);", "program(s)", "used", "to", "refine", "structure:", "SHELXL97", "(Sheldrick,", "2008);", "molecular", "graphics:", "ORTEP-3", "(Farrugia,", "1997)", "and", "Mercury", "(Macrae", "et", "al.,", "2008);", "soft-", "ware", "used", "to", "prepare", "material", "for", "publication:", "SHELXL97", "and", "PLATON", "(Spek,", "2009).", "The", "authors", "thank", "Mr", "Phindile", "Gaika", "for", "helpful", "discus-", "sions.", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "IM2302).", "References", "Bernstein,", "J.,", "Davis,", "R.", "E.,", "Shimoni,", "L.", "&", "Chang,", "N.-L.", "(1995).", "Angew.", "Chem.", "Int.", "Ed.", "Engl.", "34,", "1555–1573.", "Bernstein,", "J.,", "Ellern,", "A.", "&", "Henck,", "J.-O.", "(2002).", "Private", "communication", "(CCDC", "118986,", "ref-code", "BPHNO11).", "CCDC,", "Cambridge,", "England.", "Bruker", "(2010).", "APEX2", "and", "SAINT.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsi-", "n.USA.", "Etter,", "M.", "C.,", "MacDonald,", "J.", "C.", "&", "Bernstein,", "J.", "(1990).", "Acta", "Cryst.", "B46,", "256–262.", "Farrugia,", "L.", "J.", "(1997).", "J.", "Appl.", "Cryst.", "30,", "565.", "Fleischer,", "E.", "B.,", "Sung,", "N.", "&", "Hawkinson,", "S.", "(1968).", "J.", "Phys.", "Chem.", "72,", "4311–", "4312.", "Gade,", "L.", "H.", "(1998).", "Koordinationschemie,", "1.", "Auflage,", "Weinheim:", "Wiley–VCH.", "Kutzke,", "H.,", "Klapper,", "H.,", "Hammond,", "R.", "B.", "&", "Roberts,", "K.", "J.", "(2000).", "Acta", "Cryst.", "B56,", "486–496.", "Lobanova,", "G.", "M.", "(1968).", "Kristallografiya,", "13,", "984–986.", "Macrae,", "C.", "F.,", "Bruno,", "I.", "J.,", "Chisholm,", "J.", "A.,", "Edgington,", "P.", "R.,", "McCabe,", "P.,", "Pidcock,", "E.,", "Rodriguez-Monge,", "L.,", "Taylor,", "R.,", "van", "de", "Streek,", "J.", "&", "Wood,", "P.", "A.", "(2008).", "J.", "Appl.", "Cryst.", "41,", "466–470.", "Moncol,", "J.", "&", "Coppens,", "P.", "(2004).", "Private", "communication", "(CCDC", "245188,", "ref-", "code", "BPHNO12).", "CCDC,", "Cambridge,", "England.", "Sheldrick,", "G.", "M.", "(2008).", "Acta", "Cryst.", "A64,", "112–122.", "Spek,", "A.", "L.", "(2009).", "Acta", "Cryst.", "D65,", "148–155.", "Acta", "Cryst.", "(2011).", "E67,", "o1897", "doi:10.1107/S1600536811025438", "Betz", "et", "al.", "o1897" ]

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[ "supplementary", "materials", "supplementary", "materials", "Acta", "Cryst.", "(2012).", "E68,", "o1550", "[doi:10.1107/S1600536812016030]", "Bis(N-methyl-N-phenylcarbamoyl)disulfane", "Alayne", "L.", "Schroll,", "Maren", "Pink", "and", "George", "Barany", "Comment", "Bis(N-methyl-N-phenylcarbamoyl)disulfane", "(C16H16N2O2S2)", "was", "first", "reported", "by", "Kobayashi", "et", "al.", "(1973).", "The", "compound", "became", "of", "interest", "to", "our", "research", "program", "over", "thirty", "years", "ago", "(Barany", "et", "al.,", "1983;", "Schroll", "and", "Barany,", "1986)", "and", "has", "been", "synthesized", "by", "several", "different", "high-yield", "routes,", "as", "well", "as", "encountered", "as", "a", "co-product", "in", "a", "number", "of", "reaction", "pathways", "(Barany", "et", "al.,", "1983;", "Schroll", "and", "Barany,", "1986;", "Schrader", "et", "al.,", "2011).", "We", "now", "confirm", "the", "molecular", "structure", "of", "the", "title", "compound", "by", "single-crystal", "X-ray", "analysis.", "The", "disulfane", "reported", "herein", "is", "the", "flagship", "of", "the", "homologous", "series", "of", "bis(N-methyl-N-phenylcarbamoyl)polysulfanes,", "C16H16N2O2Sn", ",", "which", "have", "been", "prepared", "and", "structurally", "characterized", "for", "n", "=", "1–6.", "The", "title", "compound", "exhibits", "a", "twofold", "axis", "of", "symmetry", "through", "the", "center", "of", "the", "S–S", "bond,", "and", "all", "bond", "distances", "and", "angles", "are", "within", "expected", "ranges.", "The", "N–C", "bond", "distance", "is", "1.35", "Å,", "consistent", "with", "~60%", "double", "bond", "character,", "with", "the", "consequence", "that", "the", "(carbamoyl)sulfenyl", "atoms", "(S1,C1,O1,N1,C2,C3)", "are", "in", "a", "plane.", "The", "aromatic", "ring", "is", "nearly", "perpendicular", "to", "the", "(carbamoyl)sulfenyl", "plane,", "with", "a", "torsion", "angle", "of", "92.5°", "(C2–N1–C3–C4).", "The", "S–S", "bond", "length", "of", "2.03", "Å", "is", "slightly", "shorter", "than", "the", "2.07", "Å", "reported", "for", "the", "S–S", "bond", "length", "in", "elemental", "sulfur", "(S8),", "suggesting", "that", "some", "partial", "double", "bond", "character", "extends", "through", "the", "S–S", "bond", "due", "to", "its", "adjacency", "to", "carbonyl", "groups", "on", "both", "sides.", "Several", "other", "reference", "compounds", "also", "have", "an", "S–S", "bond", "length", "of", "2.01–2.03", "Å", "(Bereman", "et", "al.,", "1983;", "Rout", "et", "al.,", "1983;", "Paul", "and", "Srikrishnan,", "2004;", "Fun", "et", "al.,", "2001;", "Raya", "et", "al.,", "2005;", "Li", "et", "al.,", "2006;", "Singh", "et", "al.,", "2011).", "The", "most", "noteworthy", "feature", "of", "the", "title", "compound", "is", "the", "torsion", "angle", "about", "the", "disulfane,", "which", "is", "81.6°", "and", "as", "such", "is", "somewhat", "smaller", "than", "the", "theoretical", "optimum", "of", "90.0°", "(Pauling,", "1949;", "Torrico-Vallejos", "et", "al.,", "2010)", "that", "has", "been", "explained", "as", "allowing", "for", "minimal", "mutual", "repulsion", "of", "pπ", "orbital", "electron", "lone", "pairs", "in", "sulfur.", "A", "comparable", "deviation", "from", "theory", "was", "reported", "for", "dibenzoyl", "disulfide", "(Rout", "et", "al.,", "1983;", "Paul", "&", "Srikrishnan,", "2004),", "where", "the", "torsion", "angle", "is", "80.8°.", "Bis(N-", "methyl-N-phenylthiocarbamoyl)disulfane,", "which", "only", "differs", "from", "the", "title", "compound", "by", "two", "thiocarbonyls", "in", "place", "of", "two", "carbonyls,", "has", "a", "torsion", "angle", "about", "the", "disulfane", "of", "89.8°", "and", "shows", "a", "conformation", "that", "is", "not", "completely", "superimposable", "on", "the", "title", "compound", "(Fun", "et", "al.,", "2001).", "Note", "regarding", "nomenclature:", "The", "title", "compound", "is", "named", "in", "a", "manner", "that", "is", "consistent", "with", "our", "prior", "publications.", "The", "closely", "related", "C16H16N2S4", "was", "named", "bis(N-methyl-N-phenylthiocarbamoyl)", "disulfide", "by", "Fun", "et", "al.", "(2001),", "but", "we", "have", "chosen", "the", "\"disulfane\"", "revised", "name", "for", "consistency.", "Table", "1", "Selected", "geometric", "parameters", "(Å,", "°)", "N1–C1", "1.345", "(3)", "N1–C2", "1.461", "(3)", "N1–C3", "1.442", "(2)", "C1–O1", "1.209", "(2)", "Acta", "Cryst.", "(2012).", "E68,", "o1550", "sup-1" ]

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[ "organic", "compounds", "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "Bis(N-methyl-N-phenylcarbamoyl)-", "disulfane", "Alayne", "L.", "Schroll,a", "Maren", "Pinkb", "and", "George", "Baranyc*", "aDepartment", "of", "Chemistry,", "Saint", "Michael’s", "College,", "Colchester,", "Vermont", "05439,", "USA,", "bDepartment", "of", "Chemistry,", "Indiana", "University,", "Bloomington,", "Indiana", "47408,", "USA,", "and", "cDepartment", "of", "Chemistry,", "University", "of", "Minnesota,", "Minneapolis,", "Minnesota", "55455,", "USA", "Correspondence", "e-mail:", "barany@umn.edu", "Received", "24", "March", "2012;", "accepted", "12", "April", "2012", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "296", "K;", "mean", "(C–C)", "=", "0.004", "A˚;", "R", "factor", "=", "0.037;", "wR", "factor", "=", "0.110;", "data-to-parameter", "ratio", "=", "14.5.", "The", "title", "compound,", "C16H16N2O2S2,", "has", "been", "synthesized", "by", "several", "different", "high-yield", "routes,", "and", "has", "been", "encountered", "as", "a", "co-product", "in", "a", "number", "of", "reaction", "pathways,", "ever", "since", "it", "became", "of", "interest", "to", "our", "research", "program", "over", "30", "years", "ago.", "We", "now", "confirm", "the", "proposed", "molecular", "structure", "in", "which", "the", "molecule", "exhibits", "a", "twofold", "axis", "of", "symmetry", "through", "the", "mid-point", "of", "the", "S—S", "bond", "and", "the", "two", "planes", "defined", "by", "the", "(carbamoyl)sulfenyl", "moieties", "are", "essentially", "perpendicular", "to", "each", "other", "[dihedral", "angle", "=", "81.55", "(14)", "].", "Related", "literature", "For", "the", "preparation", "of", "the", "title", "compound,", "and", "of", "very", "closely", "related", "chemical", "structures,", "see:", "Kobayashi", "et", "al.", "(1973);", "Barany", "et", "al.", "(1983);", "Schroll", "&", "Barany", "(1986);", "Schrader", "et", "al.", "(2011).", "For", "related", "structures,", "see:", "CSD", "refcodes", "BOWGAV", "(Bereman", "et", "al.,", "1983),", "DBZOSS01&03", "(Rout", "et", "al.,", "1983;", "Paul", "&", "Srikrishnan,", "2004),", "METHUS03", "(Wang", "&", "Liao,", "1989),", "NELTUT", "(Fun", "et", "al.,", "2001),", "JAXPOO", "(Raya", "et", "al.,", "2005),", "UDALER", "(Li", "et", "al.,", "2006)", "and", "EMASIV", "(Singh", "et", "al.,", "2011).", "For", "the", "theoretical", "optimum", "torsion", "angle", "about", "the", "disulfane,", "see:", "Pauling", "(1949);", "Torrico-Vallejos", "et", "al.", "(2010)", "and", "refer-", "ences", "cited", "therein.", "Experimental", "Crystal", "data", "C16H16N2O2S2", "Mr", "=", "332.43", "Monoclinic,", "C2=c", "a", "=", "15.286", "(3)", "A˚", "b", "=", "9.7849", "(18)", "A˚", "c", "=", "11.597", "(2)", "A˚", "=", "107.433", "(3)", "o1550", "Schroll", "et", "al.", "V", "=", "1654.9", "(5)", "A˚3", "Z", "=", "4", "Mo", "K", "radiation", "=", "0.33", "mm", "1", "T", "=", "296", "K", "0.40", "0.16", "0.13", "mm", "Data", "collection", "Bruker", "SMART", "CCD", "diffractometer", "Absorption", "correction:", "multi-scan", "(SADABS;", "Bruker,", "2010)", "Tmin", "=", "0.880,", "Tmax", "=", "0.958", "Refinement", "R[F", "2", ">", "2", "(F", "2)]", "=", "0.037", "wR(F", "2)", "=", "0.110", "S", "=", "1.05", "1468", "reflections", "5726", "measured", "reflections", "1468", "independent", "reflections", "1140", "reflections", "with", "I", ">", "2", "(I)", "Rint", "=", "0.031", "101", "parameters", "H-atom", "parameters", "constrained", "max", "=", "0.21", "e", "A˚", "3", "min", "=", "0.18", "e", "A˚", "3", "Data", "collection:", "SMART", "(Bruker,", "2001);", "cell", "refinement:", "SAINT", "(Bruker,", "2001);", "data", "reduction:", "SAINT;", "program(s)", "used", "to", "solve", "structure:", "SHELXS97", "(Sheldrick,", "2008);", "program(s)", "used", "to", "refine", "structure:", "SHELXL97", "(Sheldrick,", "2008);", "molecular", "graphics:", "SHELXTL", "(Sheldrick,", "2008);", "software", "used", "to", "prepare", "material", "for", "publication:", "SHELXTL.", "We", "thank", "Dr", "Victor", "G.", "Young,", "Jr,", "Director", "of", "the", "X-Ray", "Crystallographic", "Facility", "at", "the", "University", "of", "Minnesota", "(where", "the", "data", "was", "obtained),", "who", "provided", "invaluable", "assistance", "and", "discussions", "during", "the", "preparation", "of", "this", "manuscript,", "Dr", "Jed", "Fisher", "for", "useful", "discussions", "and", "Tat’Yana", "Kenigsberg", "for", "assistance", "with", "the", "literature.", "Prior", "synthetic", "and", "mechanistic", "work", "involving", "the", "title", "compound", "were", "carried", "out", "by", "(in", "chronological", "order", "ending", "with", "most", "recent):", "David", "A.", "Halsrud,", "Dr", "Andrew", "W.", "Mott,", "Dr", "Steven", "J.", "Eastep,", "Matt", "Swenson,", "Michael", "J.", "Barany,", "Alex", "M.", "Schrader", "and", "Phillip", "T.", "Goldblatt.", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "QM2060).", "References", "Barany,", "G.,", "Schroll,", "A.", "L.,", "Mott,", "A.", "W.", "&", "Halsrud,", "D.", "A.", "(1983).", "J.", "Org.", "Chem.", "48,", "4750–4761.", "Bereman,", "R.", "D.,", "Baird,", "D.", "M.,", "Bordner,", "J.", "&", "Dorfman,", "J.", "R.", "(1983).", "Polyhedron,", "2,", "25–30.", "Bruker", "(2001).", "SMART", "and", "SAINT.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Bruker", "(2010).", "SADABS.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Fun,", "H.-K.,", "Chantrapromma,", "S.,", "Razak,", "I.", "A.,", "Bei,", "F.-L.,", "Jian,", "F.-F.,", "Yang,", "X.-J.,", "Lu,", "L.", "&", "Wang,", "X.", "(2001).", "Acta", "Cryst.", "E57,", "o717–o718.", "Kobayashi,", "N.,", "Osawa,", "A.", "&", "Fujisawa,", "T.", "(1973).", "Chem.", "Lett.", "12,", "1315–1318.", "Li,", "F.,", "Yin,", "H.-D.,", "Hong,", "M.,", "Zhai,", "J.", "&", "Wang,", "D.-Q.", "(2006).", "Acta", "Cryst.", "E62,", "m1417–m1418.", "Paul,", "C.", "&", "Srikrishnan,", "T.", "(2004).", "J.", "Chem.", "Crystallogr.", "34,", "211–217.", "Pauling,", "L.", "(1949).", "Proc.", "Natl", "Acad.", "Sci.", "USA,", "35,", "495–499.", "Raya,", "I.,", "Baba,", "I.,", "Rosli,", "F.", "Z.", "&", "Yamin,", "B.", "M.", "(2005).", "Acta", "Cryst.", "E61,", "o3131–", "o3132.", "Rout,", "G.", "C.,", "Seshasayee,", "M.,", "Subrahmanyan,", "T.", "&", "Aravamudan,", "G.", "(1983).", "Acta", "Cryst.", "C39,", "1387–1389.", "Schrader,", "A.", "M.,", "Schroll,", "A.", "L.", "&", "Barany,", "G.", "(2011).", "J.", "Org.", "Chem.", "76,", "7882–", "7892.", "Schroll,", "A.", "L.", "&", "Barany,", "G.", "(1986).", "J.", "Org.", "Chem.", "51,", "1866–1881.", "Sheldrick,", "G.", "M.", "(2008).", "Acta", "Cryst.", "A64,", "112–122.", "Singh,", "S.,", "Chaturvedi,", "J.,", "Bhattacharya,", "S.", "&", "Noth,", "H.", "(2011).", "Polyhedron,", "30,", "93–97.", "Torrico-Vallejos,", "S.,", "Erben,", "M.", "F.,", "Boese,", "R.", "&", "Vedova,", "C.", "O.", "D.", "(2010).", "New", "J.", "Chem.", "34,", "1365–1372.", "Wang,", "Y.", "&", "Liao,", "J.", "H.", "(1989).", "Acta", "Cryst.", "B45,", "65–69.", "doi:10.1107/S1600536812016030", "Acta", "Cryst.", "(2012).", "E68,", "o1550" ]

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[ "supplementary", "materials", "Acta", "Cryst.", "(2010).", "E66,", "o2120", "[", "doi:10.1107/S1600536810028813", "]", "2,10-Bis(3-bromophenyl)-3,7,11,15-tetraoxa-8,16-diazatricyclo[12.2.1.16,9]octadeca-", "1(16),6(18),8,14(17)-tetraene", "K.", "Ha,", "S.", "B.", "Park,", "Y.", "J.", "Lee", "and", "H.", "J.", "Kim", "Comment", "Many", "isoxazole", "derivatives", "are", "known", "to", "have", "a", "variety", "of", "biological", "activities", "in", "pharmaceutical", "and", "agricultural", "areas", "(Kim", "et", "al.,", "1994,", "1997;", "Lang", "&", "Lin,", "1984).", "Recently", "we", "reported", "that", "the", "syntheses", "of", "various", "pyrano[3,4-c]isoxzole", "derivatives", "by", "means", "of", "the", "intramolecular", "1,3-dipolar", "cycloaddition", "of", "a", "nitrile", "oxide", "containing", "an", "alkyne", "moiety", "within", "the", "structure", "and", "that", "these", "fused", "isoxazoles", "displayed", "fungicidal", "activities", "against", "some", "plant", "pathogens", "(Kim", "et", "al.,", "1999).", "During", "the", "chromatographic", "purification", "of", "the", "crude", "product,", "we", "isolated", "an", "unexpected", "macrocylic", "isoxazole", "compound", "which", "was", "formed", "by", "intermolecular", "cycloaddition", "process.", "The", "asymmetric", "unit", "of", "the", "title", "compound,", "C24H20Br2N2O4,", "contains", "one", "half", "of", "the", "formula", "unit;", "a", "centre", "of", "inver-", "sion", "is", "located", "at", "the", "midpoint", "of", "the", "compound", "(Fig.", "1).", "The", "C7", "and", "C11", "atoms", "lie", "in", "the", "isoxazole", "ring", "plane", "with", "the", "largest", "deviation", "of", "0.055", "(9)", "Å", "(C7)", "from", "the", "least-squares", "plane", "of", "the", "isoxazole", "ring.", "The", "compound", "displays", "intra-", "and", "intermolecular", "π-π", "interactions", "between", "the", "isoxazole", "rings", "(the", "symmetry", "operations", "for", "second", "planes:", "-x,-y,-z", "and", "-x,1", "-", "y,-z,", "respectively),", "the", "shortest", "centroid-centroid", "distance", "being", "3.837", "(3)", "Å", "and", "3.634", "(3)", "Å,", "respectively.", "The", "parallel", "planes", "are", "shifted", "for", "1.048", "Å", "and", "1.936", "Å,", "respectively", "(Fig.", "2).", "There", "may", "also", "be", "weak", "intermolecular", "π-π", "interactions", "between", "adjacent", "benzene", "rings,", "with", "a", "shortest", "centroid-centroid", "distance", "of", "4.453", "(4)", "Å.", "The", "molecules", "are", "stacked", "in", "columns", "along", "the", "a", "axis", "and", "the", "Br···Br", "contacts", "are", "present.", "The", "shortest", "Br1···Br1a", "[symmetry", "code:", "(a)", "2", "-", "x,-y,1", "-", "z]", "distance", "is", "3.508", "(1)", "Å.", "Experimental", "A", "mixture", "of", "1-bromo-3-[1-(but-3-ynyloxy)-2-nitroethyl]benzene", "(1.49", "g,", "5", "mmol),", "phenyl", "isocyanate", "(2.97", "g,", "25", "mmol)", "and", "Et3N", "(51", "mg,", "0.5", "mmol)", "in", "dry", "benzene", "(30", "ml)", "was", "stirred", "for", "12", "h", "at", "25", "°C", "under", "nitrogen", "atmosphere.", "Water", "(1", "ml)", "was", "added", "and", "the", "mixture", "was", "stirred", "for", "2", "h", "at", "which", "time", "the", "solids", "were", "removed", "by", "vacuum", "filtration.", "The", "filtrate", "was", "dried", "(MgSO4)", "and", "concentrated", "in", "vacuo", "to", "give", "crude", "product,", "which", "was", "column", "chromatographed", "(SiO2)", "by", "eluting", "with", "a", "mixture", "of", "n-hexane/EtOAc", "(10:1)", "to", "afford", "the", "title", "compound", "(34", "mg,", "1.2%)", "as", "a", "white", "solid.", "Crystals", "suitable", "for", "X-ray", "analysis", "were", "obtained", "by", "slow", "evaporation", "from", "an", "n-hexane/EtOAc", "solution.", "Mp", "231", "°C.", "1H", "NMR", "(600", "MHz,", "CDCl3):", "δ", "7.57", "(s,", "2H,", "Ar),", "7.41–7.18", "(m,", "6H,", "Ar),", "5.41", "(s,", "2H,", "isoxazole),", "5.37", "(s,", "2H,", "–O—CH-C6H4Br),", "4.19", "(dt,", "2H,", "J", "=", "10.2", "Hz,", "3.0", "Hz,", "–CH2CHH—O),", "3.67", "(bt,", "2H,", "J", "=", "10.2", "Hz,", "–CH2CHH-O–),", "3.15", "(ddd,", "2H,", "J", "=", "16.2", "Hz,", "12.6", "Hz,", "3.0", "Hz,", "–CHH—CH2O–),", "2.77", "(bd,", "J", "=", "16.2", "Hz,", "–CHH-CH2O–).", "13C", "NMR", "(150", "MHz,", "CDCl3):", "δ", "172.71,", "164.13,", "141.11,", "131.00,", "129.98,", "128.74,", "124.43,", "122.61,", "98.90,", "74.22,", "67.40,", "27.91.", "sup-1" ]

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[ "Fig.", "2", "supplementary", "materials", "sup-7" ]

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[ "organic", "compounds", "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "2,10-Bis(3-bromophenyl)-3,7,11,15-", "6,9", "tetraoxa-8,16-diazatricyclo[12.2.1.1", "]-", "octadeca-1(16),6(18),8,14(17)-tetraene", "Kwang", "Ha,a", "Sae", "Byul", "Park,a", "Young", "Ju", "Leeb", "and", "Hyung", "Jin", "a", "Kim", "*", "aSchool", "of", "Applied", "Chemical", "Engineering,", "Chonnam", "National", "University,", "Gwangju", "500-757,", "Republic", "of", "Korea,", "and", "bGwangju", "Branch,", "Korea", "Basic", "Science", "Institute,", "Gwangju", "500-757,", "Republic", "of", "Korea", "Correspondence", "e-mail:", "hyungkim@chonnam.ac.kr", "Received", "19", "July", "2010;", "accepted", "19", "July", "2010", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "200", "K;", "mean", "(C–C)", "=", "0.008", "A˚;", "R", "factor", "=", "0.046;", "wR", "factor", "=", "0.152;", "data-to-parameter", "ratio", "=", "18.2.", "The", "title", "compound,", "C24H20Br2N2O4,", "is", "an", "18-membered", "tricycle", "including", "two", "isoxazole", "rings.", "The", "asymmetric", "unit", "contains", "one", "half", "of", "the", "formula", "unit;", "a", "centre", "of", "inversion", "is", "located", "at", "the", "centroid", "of", "the", "compound.", "The", "dihedral", "angle", "between", "adjacent", "isoxazole", "and", "benzene", "rings", "is", "84.0", "(2)", ".", "The", "compound", "displays", "intra-", "and", "intermolecular", "–", "stacking", "interactions", "between", "the", "isoxazole", "rings,", "the", "shortest", "centroid–centroid", "distances", "being", "3.837", "(3)", "and", "3.634", "(3)", "A˚", ",", "respectively.", "The", "molecules", "are", "stacked", "in", "columns", "along", "the", "a", "axis", "with", "short", "Br", "Br", "contacts", "[3.508", "(1)", "A˚", "].", "Related", "literature", "For", "the", "biological", "activity", "of", "isoxazole", "derivatives,", "see:", "Kim", "et", "al.", "(1994,", "1997);", "Lang", "&", "Lin", "(1984).", "For", "the", "syntheses", "of", "various", "pyrano[3,4-c]isoxzole", "derivatives,", "see:", "Kim", "et", "al.", "(1999).", "Experimental", "Crystal", "data", "C24H20Br2N2O4", "Mr", "=", "560.24", "Triclinic,", "P1", "a", "=", "5.6446", "(4)", "A˚", "b", "=", "7.3703", "(5)", "A˚", "c", "=", "13.701", "(1)", "A˚", "=", "93.735", "(1)", "=", "99.564", "(1)", "Data", "collection", "Bruker", "SMART", "1000", "CCD", "diffractometer", "Absorption", "correction:", "multi-scan", "(SADABS;", "Bruker,", "2000)", "Tmin", "=", "0.797,", "Tmax", "=", "1.000", "Refinement", "R[F", "2", ">", "2", "(F", "2)]", "=", "0.046", "wR(F", "2)", "=", "0.152", "S", "=", "1.30", "2645", "reflections", "=", "102.363", "(1)", "V", "=", "546.03", "(7)", "A˚", "3", "Z", "=", "1", "Mo", "K", "radiation", "=", "3.75", "mm", "1", "T", "=", "200", "K", "0.34", "0.26", "0.17", "mm", "4051", "measured", "reflections", "2645", "independent", "reflections", "2040", "reflections", "with", "I", ">", "2", "(I)", "Rint", "=", "0.015", "145", "parameters", "H-atom", "parameters", "constrained", "max", "=", "1.25", "e", "A˚", "3", "min", "=", "1.87", "e", "A˚", "3", "Data", "collection:", "SMART", "(Bruker,", "2000);", "cell", "refinement:", "SAINT", "(Bruker,", "2000);", "data", "reduction:", "SAINT;", "program(s)", "used", "to", "solve", "structure:", "SHELXS97", "(Sheldrick,", "2008);", "program(s)", "used", "to", "refine", "structure:", "SHELXL97", "(Sheldrick,", "2008);", "molecular", "graphics:", "ORTEP-3", "(Farrugia,", "1997)", "and", "PLATON", "(Spek,", "2009);", "software", "used", "to", "prepare", "material", "for", "publication:", "SHELXL97.", "This", "study", "was", "supported", "financially", "by", "Chonnam", "National", "University,", "2008.", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "NG5004).", "References", "Bruker", "(2000).", "SADABS,", "SMART", "and", "SAINT.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Farrugia,", "L.", "J.", "(1997).", "J.", "Appl.", "Cryst.", "30,", "565.", "Kim,", "H.", "J.,", "Hwang,", "K.-J.", "&", "Lee,", "J.", "H.", "(1994).", "Biosci.", "Biotechnol.", "Biochem.", "58,", "1191–1192.", "Kim,", "H.", "J.,", "Hwang,", "K.-J.", "&", "Lee,", "J.", "H.", "(1997).", "Bull.", "Korean", "Chem.", "Soc.", "18,", "534–", "540.", "Kim,", "H.", "J.,", "Jang,", "J.", "Y.,", "Chung,", "K.", "H.", "&", "Lee,", "J.", "H.", "(1999).", "Biosci.", "Biotechnol.", "Biochem.", "63,", "494–499.", "Lang,", "A.", "&", "Lin,", "Y.", "(1984).", "Comprehensive", "Heterocyclic", "Chemistry,", "Vol.", "6,", "edited", "by", "A.", "R.", "Katritzky,", "pp.", "1–130.", "Oxford:", "Pergamon", "Press.", "Sheldrick,", "G.", "M.", "(2008).", "Acta", "Cryst.", "A64,", "112–122.", "Spek,", "A.", "L.", "(2009).", "Acta", "Cryst.", "D65,", "148–155.", "o2120", "Ha", "et", "al.", "doi:10.1107/S1600536810028813", "Acta", "Cryst.", "(2010).", "E66,", "o2120" ]

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[ "supplementary", "materials", "Fig.", "1", "sup-6" ]

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[ "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "2-Chloro-N,N-diphenylacetamide", "Shuai", "Shao", "and", "Jie", "Sun*", "College", "of", "Food", "Science", "and", "Light", "Industry,", "Nanjing", "University", "of", "Technology,", "Xinmofan", "Road", "No.", "5", "Nanjing,", "Nanjing", "210009,", "People’s", "Republic", "of", "China", "Correspondence", "e-mail:", "sunjie5516@126.com", "Received", "13", "May", "2009;", "accepted", "23", "June", "2009", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "293", "K;", "mean", "(C–C)", "=", "0.004", "A˚;", "R", "factor", "=", "0.045;", "wR", "factor", "=", "0.112;", "data-to-parameter", "ratio", "=", "14.5.", "In", "the", "title", "compound,", "C14H12ClNO,", "the", "central", "acetamide", "plane", "forms", "dihedral", "angles", "of", "76.0", "(2)", "and", "64.0", "(2)", "with", "the", "phenyl", "rings", "and", "the", "phenyl", "rings", "form", "a", "dihedral", "angle", "of", "71.8", "(2)", "with", "each", "other.", "Related", "literature", "The", "title", "compound", "is", "an", "important", "intermediate", "in", "the", "synthesis", "of", "N-phenyl-indolin-2-one,", "which", "can", "be", "further", "transformed", "to", "l-aryl-3-(aminoalkylidene)oxindoles,", "a", "new", "class", "of", "‘GABAergic’", "agents", "(Shindikar", "et", "al.,", "2006;", "Sarges", "et", "al.,", "1989)", "using", "a", "new", "variant", "of", "the", "Friedel–Crafts", "cyclization", "(Hennessy", "&", "Buchwald,", "2003;", "Trost", "&", "Frederiksen,", "2005;", "Trost", "&", "Yong,", "2006).", "Experimental", "Crystal", "data", "C14H12ClNO", "Mr", "=", "245.70", "Orthorhombic,", "P212121", "a", "=", "6.4350", "(13)", "A˚", "b", "=", "12.799", "(3)", "A˚", "c", "=", "14.944", "(3)", "A˚", "V", "=", "1230.8", "(5)", "A˚", "3", "Data", "collection", "Enraf–Nonius", "CAD-4", "diffractometer", "Absorption", "correction:", "scan", "(North", "et", "al.,", "1968)", "Tmin", "=", "0.917,", "Tmax", "=", "0.971", "2519", "measured", "reflections", "Refinement", "R[F", "2", ">", "2", "(F", "2)]", "=", "0.045", "wR(F", "2)", "=", "0.112", "S", "=", "1.00", "2231", "reflections", "154", "parameters", "H-atom", "parameters", "constrained", "organic", "compounds", "Z", "=", "4", "Mo", "K", "radiation", "=", "0.29", "mm", "1", "T", "=", "293", "K", "0.30", "0.20", "0.10", "mm", "2231", "independent", "reflections", "1842", "reflections", "with", "I", ">", "2", "(I)", "Rint", "=", "0.064", "3", "standard", "reflections", "every", "200", "reflections", "intensity", "decay:", "1%", "max", "=", "0.18", "e", "A˚", "3", "min", "=", "0.21", "e", "A˚", "3", "Absolute", "structure:", "Flack", "(1983),", "912", "Friedel", "pairs", "Flack", "parameter:", "0.14", "(9)", "Data", "collection:", "CAD-4", "Software", "(Enraf–Nonius,", "1989);", "cell", "refinement:", "CAD-4", "Software;", "data", "reduction:", "XCAD4", "(Harms", "&", "Wocadlo,", "1995);", "program(s)", "used", "to", "solve", "structure:", "SHELXS97", "(Sheldrick,", "2008);", "program(s)", "used", "to", "refine", "structure:", "SHELXL97", "(Sheldrick,", "2008);", "molecular", "graphics:", "PLATON", "(Spek,", "2009);", "soft-", "ware", "used", "to", "prepare", "material", "for", "publication:", "SHELXL97", "and", "PLATON.", "The", "authors", "thank", "the", "Center", "of", "Testing", "and", "Analysis", "of", "Nanjing", "University", "for", "support", "of", "this", "study.", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "YA2097).", "References", "Enraf–Nonius", "(1989).", "CAD-4", "Software.", "Enraf–Nonius,", "Delft,", "The", "Nether-", "lands.", "Flack,", "H.", "D.", "(1983).", "Acta", "Cryst.", "A39,", "876–881.", "Harms,", "K.", "&", "Wocadlo,", "S.", "(1995).", "XCAD4.", "University", "of", "Marburg,", "Germany.", "Hennessy,", "E.", "J.", "&", "Buchwald,", "S.", "L.", "(2003).", "J.", "Am.", "Chem.", "Soc.", "40,", "12084–12085.", "North,", "A.", "C.", "T.,", "Phillips,", "D.", "C.", "&", "Mathews,", "F.", "S.", "(1968).", "Acta", "Cryst.", "A24,", "351–", "359.", "Sarges,", "R.,", "Howard,", "H.", "R.,", "Koe,", "K.", "B.", "&", "Weissman,", "A.", "(1989).", "J.", "Med.", "Chem.", "2,", "437–444.", "Sheldrick,", "G.", "M.", "(2008).", "Acta", "Cryst.", "A64,", "112–122.", "Shindikar,", "A.", "V.,", "Khan,", "F.", "&", "Viswanathan,", "C.", "L.", "(2006).", "Eur.", "J.", "Med.", "Chem.", "41,", "786—792.", "Spek,", "A.", "L.", "(2009).", "Acta", "Cryst.", "D65,", "148–155.", "Trost,", "B.", "M.", "&", "Frederiksen,", "M.", "U.", "(2005).", "Angew.", "Chem.", "Int.", "Ed.", "44,", "308–312.", "Trost,", "B.", "M.", "&", "Yong,", "Z.", "(2006).", "J.", "Am.", "Chem.", "Soc.", "128,", "4590–4591.", "Acta", "Cryst.", "(2009).", "E65,", "o1719", "doi:10.1107/S1600536809024052", "Shao", "and", "Sun", "o1719" ]

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[ "supplementary", "materials", "N1—C6—H6", "C7—C6—H6", "C6—C7—C8", "C6—C7—H7", "C8—C7—H7", "C7—C8—C9", "C7—C8—H8", "C9—C8—H8", "C10—C9—C8", "C3—W1—C1—O1", "C2—W1—C1—O1", "C4—W1—C1—O1", "C5—W1—C1—O1", "N1—W1—C1—O1", "C1—W1—N1—C10", "C3—W1—N1—C10", "C2—W1—N1—C10", "C4—W1—N1—C10", "C5—W1—N1—C10", "C1—W1—N1—C6", "C3—W1—N1—C6", "C2—W1—N1—C6", "C4—W1—N1—C6", "C5—W1—N1—C6", "C1—W1—C2—O2", "C3—W1—C2—O2", "C4—W1—C2—O2", "C5—W1—C2—O2", "N1—W1—C2—O2", "C1—W1—C3—O3", "C2—W1—C3—O3", "C4—W1—C3—O3", "C5—W1—C3—O3", "N1—W1—C3—O3", "C1—W1—C4—O4", "C3—W1—C4—O4", "C2—W1—C4—O4", "C5—W1—C4—O4", "N1—W1—C4—O4", "sup-6", "118.9", "118.9", "119.8", "(3)", "120.1", "120.1", "118.7", "(3)", "120.7", "120.7", "118.1", "(3)", "−139", "(7)", "133", "(7)", "−51", "(7)", "42", "(7)", "8(9)", "−11", "(3)", "135.7", "(3)", "−136.2", "(3)", "48.1", "(3)", "−45.3", "(3)", "169", "(2)", "−44.1", "(4)", "44.0", "(4)", "−131.8", "(4)", "134.8", "(4)", "71", "(4)", "−18", "(4)", "2(7)", "160", "(4)", "−113", "(4)", "−7(10)", "84", "(10)", "−94", "(10)", "30", "(13)", "176", "(10)", "−71", "(5)", "19", "(5)", "−1(8)", "−159", "(5)", "113", "(5)", "C13—C14—H14B", "H14A—C14—H14B", "N2—C15—H15A", "N2—C15—H15B", "H15A—C15—H15B", "N2—C15—H15C", "H15A—C15—H15C", "H15B—C15—H15C", "C1—W1—C5—O5", "C3—W1—C5—O5", "C2—W1—C5—O5", "C4—W1—C5—O5", "N1—W1—C5—O5", "C10—N1—C6—C7", "W1—N1—C6—C7", "N1—C6—C7—C8", "C6—C7—C8—C9", "C7—C8—C9—C10", "C7—C8—C9—C11", "C6—N1—C10—C9", "W1—N1—C10—C9", "C8—C9—C10—N1", "C11—C9—C10—N1", "C15—N2—C11—C9", "C14—N2—C11—C9", "C15—N2—C11—C12", "C14—N2—C11—C12", "C10—C9—C11—N2", "C8—C9—C11—N2", "C10—C9—C11—C12", "C8—C9—C11—C12", "N2—C11—C12—C13", "C9—C11—C12—C13", "C11—C12—C13—C14", "C15—N2—C14—C13", "C11—N2—C14—C13", "C12—C13—C14—N2", "110.8", "108.8", "109.5", "109.5", "109.5", "109.5", "109.5", "109.5", "−122", "(22)", "−159", "(22)", "147", "(22)", "−35", "(22)", "55", "(22)", "−0.5", "(6)", "179.4", "(3)", "−0.6", "(6)", "1.2", "(5)", "−0.8", "(5)", "−177.5", "(3)", "1.0", "(5)", "−178.9", "(2)", "−0.3", "(5)", "176.5", "(3)", "−69.3", "(3)", "168.8", "(3)", "168.6", "(3)", "46.7", "(3)", "152.7", "(3)", "−30.6", "(5)", "−92.4", "(4)", "84.2", "(4)", "−35.7", "(3)", "−157.3", "(3)", "12.4", "(4)", "−162.2", "(3)", "−39.3", "(3)", "15.9", "(4)" ]

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[ "Fig.", "1", "supplementary", "materials", "sup-7" ]

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[ "metal-organic", "compounds", "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "Pentacarbonyl{3-[(2S)-1-methyl-", "pyrrolidin-2-yl]pyridine}tungsten(0)", "Martin", "O.", "Onani,a*", "Roger", "A.", "Lalancette,b", "Naftali", "T.", "Muriithi,c", "Eunice", "A.", "Nyawadec", "and", "Boitumelo", "V.", "Kgarebea", "aUniversity", "of", "the", "Western", "Cape,", "Cape", "Town,", "Bellville", "7535,", "South", "Africa,", "bDepartment", "of", "Chemistry,", "Rutgers,", "the", "State", "University", "of", "New", "Jersey,", "73", "Warren", "St,", "Newark,", "NJ", "07102,", "USA,", "and", "cDepartment", "of", "Chemistry,", "Kenyatta", "University,", "PO", "Box", "43844-00100,", "Nairobi,", "Kenya", "Correspondence", "e-mail:", "monani@uwc.ac.za", "Received", "4", "March", "2010;", "accepted", "23", "March", "2010", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "100", "K;", "mean", "(C–C)", "=", "0.005", "A˚;", "R", "factor", "=", "0.014;", "wR", "factor", "=", "0.033;", "data-to-parameter", "ratio", "=", "12.7.", "The", "title", "compound,", "[W(C10H14N2)(CO)5],", "contains", "five", "carbonyl", "ligands", "and", "a", "nicotine", "ligand", "in", "an", "octahedral", "arrangement", "around", "the", "tungsten", "atom.", "The", "metal", "atom", "shows", "cis", "angles", "in", "the", "range", "87.30", "(16)–94.2", "(2)", ",", "and", "trans", "angles", "between", "175.2", "(2)", "and", "178.1", "(4)", ".", "The", "W—CO", "bond", "trans", "to", "the", "pyridine", "N", "atom", "[1.987", "(6)", "A˚", "]", "is", "noticeably", "shorter", "than", "the", "others,", "which", "range", "between", "2.036", "(3)", "and", "2.064", "(3)", "A˚", ",", "possibly", "due", "to", "the", "well-known", "trans", "effect.", "The", "distance", "between", "the", "W", "atom", "and", "the", "pyridine", "N", "atom", "is", "2.278", "(4)", "A˚", ".", "Related", "literature", "Attempts", "to", "understand", "and", "mimic", "the", 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"to", "solve", "structure:", "SHELXTL", "(Sheldrick,", "2008b);", "program(s)", "used", "to", "refine", "structure:", "SHELXTL;", "molecular", "graphics:", "SHELXTL;", "software", "used", "to", "prepare", "material", "for", "publication:", "SHELXTL.", "We", "acknowledge", "the", "UWC", "SR", "for", "funding", "and", "RAL", "acknowledges", "support", "by", "NSF-CRIF", "(grant", "No.", "0443538)", "for", "the", "X-ray", "instrument.", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "EZ2203).", "References", "Abel,", "E.", "W.,", "Butler,", "I.", "S.", "&", "Reid,", "I.", "G.", "(1963).", "J.", "Chem.", "Soc.", "pp.", "2068–2069.", "Baker,", "P.", "K.", "(1998).", "Chem.", "Soc.", "Rev.", "27,", "125–132.", "Bruker", "(2005).", "SAINT.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Bruker", "(2006).", "APEX2.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Colton,", "R.", "&", "Tomkins,", "I.", "B.", "(1966).", "Aust.", "J.", "Chem.", "19,", "1143–1145.", "Flack,", "H.", "D.", "(1983).", "Acta", "Cryst.", "A39,", "876–881.", "Heyns,", "K.", "&", "Buchholtz,", "H.", "(1976).", "Chem.", "Ber.", "109,", "3707–3727.", "Jennings,", "J.", "R.", "(1991).", "Editor.", "Catalytic", "Ammonia", "Synthesis.", "New", "York:", "Plenum.", "Schrock,", "R.", "R.", "(2006).", "Proc.", "Natl", "Acad.", "Sci.", "103,", "17087.", "Sheldrick,", "G.", "M.", "(2008a).", "SADABS.", "University", "of", "Go¨", "ttingen,", "Germany.", "Sheldrick,", "G.", "M.", "(2008b).", "Acta", "Cryst.", "A64,", "112–122.", "Tripathi,", "S.", "C.", "&", "Srivasatva,", "S.", "C.", "(1970).", "J.", "Organomet.", "Chem.", "23,", "193–199.", "m480", "Onani", "et", "al.", "doi:10.1107/S1600536810010974", "Acta", "Cryst.", "(2010).", "E66,", "m480" ]

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[ "supplementary", "materials", "Acta", "Cryst.", "(2010).", "E66,", "m480", "[", "doi:10.1107/S1600536810010974", "]", "Pentacarbonyl{3-[(2S)-1-methylpyrrolidin-2-yl]pyridine}tungsten(0)", "M.", "O.", "Onani,", "R.", "A.", "Lalancette,", "N.", "T.", "Muriithi,", "E.", "A.", "Nyawade", "and", "B.", "V.", "Kgarebe", "Comment", "An", "effort", "to", "understand", "and", "mimic", "the", "nature", "of", "nitrogen", "fixation", "has", "led", "to", "wide", "studies", "on", "the", "responsible", "enzyme,", "nitro-", "genase", "(Jennings,", "1991;", "Schrock,", "2006).", "The", "focus", "of", "our", "study", "was", "to", "investigate", "the", "reactions", "of", "the", "precursor", "tungsten", "halocarbonyl", "derivative,", "[W(CO)4X2]2,", "with", "nitrogen", "bases", "to", "help", "contribute", "to", "this", "investigation.", "The", "compound", "nicotine", "(L),", "was", "reacted", "with", "the", "presupposed", "W(CO)4X2,", "with", "the", "hope", "of", "obtaining", "W(CO)4L2;", "however,", "the", "product", "which", "was", "confirmed", "by", "a", "single-crystal", "X-ray", "analysis", "was", "W(CO)5L,", "indicating", "that", "the", "compound", "was", "formed", "via", "a", "different", "route.", "It", "is", "thus", "envisaged", "that", "during", "the", "preparation", "of", "the", "precursor", "it", "is", "likely", "that", "such", "compounds", "as", "W(CO)5Cl-", "[Abel", "et", "al.", "(1963);", "Baker", "(1998)]", "may", "be", "formed,", "which", "in", "turn", "react", "with", "a", "single", "molecule", "of", "the", "ligand,", "nicotine,", "forming", "the", "obtained", "product.", "There", "is", "less", "likelihood", "of", "a", "direct", "substitution", "of", "the", "carbonyl", "ligands", "(Tripathi", "&", "Srivasatva,", "1970)", "or", "a", "redox", "mechanism", "(Heyns", "&", "Buchholtz,", "1976)", "that", "would", "most", "likely", "lead", "to", "a", "disubstituted", "compound.", "The", "coordination", "of", "nicotine", "to", "tungsten,", "as", "observed,", "is", "via", "the", "imine", "nitrogen", "as", "shown", "in", "the", "crystal", "structure", "of", "the", "compound", "(See", "Figure", "1).", "The", "W", "metal", "centre", "has", "cis", "angles", "in", "the", "range", "87.30", "(16)", "to", "94.2", "(2)°,", "and", "trans", "angles", "between", "175.2", "(2)°", "and", "178.1", "(4)°.", "The", "W–CO", "bond", "trans", "to", "the", "nitrogen", "[1.987", "(6)", "Å]", "is", "noticeably", "shorter", "than", "the", "others,", "which", "range", "between", "2.036", "(3)", "and", "2.064", "(3)", "Å,", "possibly", "due", "to", "the", "known", "trans", "effect.", "The", "distance", "between", "the", "W", "atom", "and", "the", "nicotine", "imine", "N", "is", "2.278", "(4)", "Å.", "The", "infrared", "absorption", "bands", "of", "the", "compound", "show", "five", "absorption", "peaks", "at", "2006.8(m),", "1921.9(w),", "1884.3(s),", "1816.6(m)", "and", "1760.9(m)", "cm-1.", "Also,", "there", "is", "a", "~1ppm", "shift", "downfield", "in", "the", "positions", "of", "the", "alpha", "protons", "on", "the", "pyridine", "ring", "of", "the", "product", "in", "both", "the", "1H", "and", "13C", "NMR", "spectra", "compared", "to", "the", "reactants.", "The", "CO", "that", "is", "trans", "to", "the", "pyridinyl", "structure", "has", "the", "most", "significant", "shift", "upfield,", "possibly", "due", "to", "the", "trans", "effect.", "Only", "one", "peak", "is", "observed", "for", "the", "carbonyls", "in", "the", "13C", "NMR", "spectrum,", "possibly", "due", "to", "shielding", "by", "the", "ring", "electrons", "leading", "to", "a", "slow", "decay,", "and", "since", "they", "are", "so", "close", "they", "appear", "identical.", "Experimental", "The", "procedure", "by", "Colton", "and", "Tomkins", "(1966)", "and", "Schlenk", "techniques", "were", "used", "to", "prepare", "tungsten", "halocarbonyl", "[W(CO)4Cl2].", "This", "halocarbonyl", "(13.13", "mmol)", "was", "then", "reacted", "in", "situ", "with", "the", "base,", "nicotine", "(31.13", "mmol),", "dissolved", "in", "freshly", "distilled", "methanol", "(20", "ml)", "at", "-78", "°C", "and", "the", "mixture", "left", "to", "warm", "to", "room", "temperature", "while", "stirring.", "The", "solution", "was", "stirred", "at", "room", "temperature", "for", "14", "h", "after", "which", "the", "solvent", "was", "removed", "under", "vacuum", "and", "the", "residue", "washed", "with", "portions", "of", "dry", "freshly", "distilled", "methanol", "and", "rinsed", "with", "diethylether.", "A", "yellow", "product", "was", "obtained", "in", "medium", "yield.", "The", "crystal", "was", "grown", "at", "4°C", "using", "a", "slow", "diffusion", "of", "dichloromethane", "over", "hexane", "for", "several", "days.", "sup-1" ]

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[ "supplementary", "materials", "Acta", "Cryst.", "(2011).", "E67,", "o362-o363", "[", "doi:10.1107/S1600536810052141", "]", "1,3-Bis[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-benzimidazol-2(3H)-one", "Y.", "Ouzidan,", "Y.", "Kandri", "Rodi,", "F.", "R.", "Fronczek,", "R.", "Venkatraman,", "L.", "El", "Ammari", "and", "E.", "M.", "Essassi", "Comment", "Benzimidazol-2-one", "derivatives", "are", "useful", "heterocyclic", "building", "blocks", "and", "are", "prominent", "structural", "elements", "of", "compounds", "presenting", "a", "wide", "variety", "of", "pharmacological", "and", "biochemical", "properties(Gribkoff", "et", "al.", "(1994);", "Olesen", "et", "al.", "(1994);", "Soder-", "lind", "et", "al.", "(1999).", "Also", "oxazolidin-2-ones", "are", "a", "very", "important", "class", "of", "heterocyclic", "compounds", "and", "their", "derivatives", "have", "attracted", "atten-", "tion", "in", "various", "areas", "of", "drug", "development", "for", "antibacterial", "activity", "(Diekema", "&", "Jones,", "2000);", "Mukhtar", "&", "Wright", "(2005).", "Some", "oxazolidin-2-ones", "have", "been", "used", "as", "chiral", "auxiliaries", "in", "a", "wide", "range", "of", "asymmetric", "reactions", "(Evans", "et", "al.,", "1993);", "Matsunaga", "et", "al.", "(2005).", "In", "the", "previous", "works,", "we", "have", "studied", "the", "crystal", "structure", "of", "several", "heterocyclic", "systems", "containng", "oxazolidin-2-one", "(Ouzidan", "et", "al.", "(2010);", "Caleb", "et", "al.", "(2009);", "Ahoya", "et", "al.", "(2010);", "Bel-Ghacham", "et", "al.", "(2010);", "Alsubari", "et", "al.", "(2009)).", "In", "this", "work,", "we", "have", "synthesized", "benzimidazol-2-one", "possessing", "Oxazolidin-2-one", "ring", "by", "action", "of", "bis(2-chloroethyl)amine", "hy-", "drochloride", "with", "1H-benzo[d]imidazol-2(3H)-one", "using", "same", "conditions,", "the", "reaction", "provided", "the", "title", "compound", "(Scheme", "1).", "The", "1,3-bis(2-(2-oxo-oxazolidin-3-yl)ethyl)-1H-benzimidazol", "-\\2(3H)-one", "molecule", "structure", "is", "built", "up", "from", "two", "fused", "six-and", "five-membered", "rings", "linked", "to", "two", "chains", "of", "five-membered", "rings", "by", "ethylene", "groups", "as", "schown", "in", "Fg.1.", "The", "fused-ring", "system", "is", "essentially", "planar,", "with", "a", "maximum", "deviation", "of", "0.008", "(1)", "Å", "and", "-0.008", "(1)", "Å", "for", "C1", "and", "C7", "or", "N2", "respectyvely.", "The", "dihedral", "angle", "between", "them", "does", "not", "exceed", "0.23", "(6)°.", "The", "both", "five-membered", "rings", "(2-oxo-oxazolidine)", "are", "almost", "planar", "with", "maximum", "deviation", "of", "-0.090", "(1)", "Å", "and", "-0.141", "(1)", "Å", "for", "C11", "and", "C16", "respectyvely.", "Their", "puckering", "parameters", "are", "Q2", "=", "0.1498", "(2)", "Å", "and", "φ2", "=", "131.6", "(5)°", "for", "(O2C10N3C12C11)", "and", "Q2", "=", "0.2343", "(2)", "Å", "and", "φ2", "=", "-49.4", "(3)°", "for", "(O4C15N4C17C16).", "The", "dihedral", "angles", "between", "each", "of", "them", "and", "the", "fused", "rings", "are", "43.02", "(5)°", "(O2C10N3C12C11)", "and", "49.12", "(6)°", "(O4C15N4C17C16).", "The", "torsion", "angles", "C1", "N1", "C8", "C9", "and", "C1", "N2", "C13", "C14", "are", "-87.85", "(2)°", "and", "101.00", "(2)°", "respectively.", "These", "values", "show", "the", "strong", "asymmetry", "of", "the", "molecule.", "Experimental", "To", "1H-benzo[d]imidazol-2(3H)-one", "(0,2", "g,", "1,5", "mmol),", "potassium", "carbonate", "(0,82", "g,", "6", "mmol),", "and", "tetra-n-butylammonium", "bromide", "(0.1", "g,", "0,3", "mmol)", "in", "DMF", "(15", "ml)", "was", "added", "bis(2-chloroethyl)amine", "hydrochloride", "(0,64", "g,", "3,58", "mmol).", "The", "mixture", "was", "heated", "for", "48", "h.", "After", "the", "completion", "of", "the", "reaction", "(as", "monitored", "by", "TLC),", "the", "inorganic", "material", "salt", "was", "filtered", "and", "the", "solvent", "was", "removed", "under", "reduced", "pressure.", "The", "residue", "was", "purified", "by", "column", "chromatography", "on", "silica", "gel", "by", "using", "(ethanol/ethyl", "acetate:", "1/4)", "as", "eluent.", "Colorless", "crystals", "were", "isolated", "when", "the", "solvent", "was", "allowed", "to", "evaporate.", "sup-1" ]

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"(10)", "A˚", "b", "=", "10.9647", "(10)", "A˚", "c", "=", "14.5541", "(14)", "A˚", "=", "103.258", "(5)", "Data", "collection", "Bruker", "APEXII", "CCD", "diffractometer", "Absorption", "correction:", "multi-scan", "(SADABS;", "Bruker,", "2005)", "Tmin", "=", "0.770,", "Tmax", "=", "0.852", "Refinement", "R[F", "2", ">", "2", "(F", "2)]", "=", "0.030", "wR(F", "2)", "=", "0.074", "S", "=", "1.05", "2914", "reflections", "V", "=", "1636.1", "(3)", "A˚", "3", "Z", "=", "4", "Cu", "K", "radiation", "=", "0.92", "mm", "1", "T", "=", "90", "K", "0.30", "0.28", "0.18", "mm", "15549", "measured", "reflections", "2914", "independent", "reflections", "2842", "reflections", "with", "I", ">", "2", "(I)", "Rint", "=", "0.024", "235", "parameters", "H-atom", "parameters", "constrained", "max", "=", "0.23", "e", "A˚", "3", "min", "=", "0.19", "e", "A˚", "3", "Data", "collection:", "APEX2", "(Bruker,", "2005);", "cell", "refinement:", "SAINT", "(Bruker,", "2005);", "data", "reduction:", "SAINT;", "program(s)", "used", "to", "solve", "structure:", "SHELXS97", "(Sheldrick,", "2008);", "program(s)", "used", "to", "refine", "structure:", "SHELXL97", "(Sheldrick,", "2008);", "molecular", "graphics:", "ORTEP-3", "for", "Windows", "(Farrugia,", "1997);", "software", "used", "to", "prepare", "material", "for", "publication:", "WinGX", "(Farrugia,", "1999).", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "FJ2373).", "References", "Ahoya,", "C.", "A.,", "Bouhfid,", "R.,", "Daouda,", "B.,", "Essassi,", "E.", "M.", "&", "El", "Ammari,", "L.", "(2010).", "Acta", "Cryst.", "E66,", "o1050.", "Alsubari,", "A.,", "Bouhfid,", "R.", "&", "Essassi,", "E.", "M.", "(2009).", "Arkivoc,", "xii,", "337–346.", "Bel-Ghacham,", "H.,", "Kandri", "Rodi,", "Y.,", "Saffon,", "N.,", "Essassi,", "E.", "M.", "&", "Ng,", "S.", "W.", "(2010).", "Acta", "Cryst.", "E66,", "o456.", "Bruker", "(2005).", "APEX2,", "SAINT", "and", "SADABS.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Caleb,", "A.", "A.,", "Bouhfid,", "R.,", "Essassi,", "E.", "M.", "&", "El", "Ammari,", "L.", "(2009).", "Acta", "Cryst.", "E65,", "o2024–o2025.", "Diekema,", "D.", "J.", "&", "Jones,", "R.", "N.", "(2000).", "Drugs,", "59,", "7–16.", "Evans,", "D.", "A.,", "Ny,", "H.", "P.", "&", "Rieger,", "D.", "L.", "(1993).", "J.", "Am.", "Chem.", "Soc.", "115,", "11446–", "11459.", "Farrugia,", "L.", "J.", "(1997).", "J.", "Appl.", "Cryst.", "30,", "565.", "Farrugia,", "L.", "J.", "(1999).", "J.", "Appl.", "Cryst.", "32,", "837–838.", "Gribkoff,", "V.", "K.,", "Champigny,", "G.,", "Barbry,", "P.,", "Dworetzky,", "S.", "I.,", "Meanwell,", "N.", "A.", "&", "Lazdunski,", "M.", "(1994).", "J.", "Biol.", "Chem.", "269,", "10983–10986.", "Matsunaga,", "H.,", "Ishizuka,", "T.", "&", "Kunieda,", "T.", "(2005).", "Tetrahedron,", "61,", "8073–8094.", "o362", "Ouzidan", "et", "al.", "doi:10.1107/S1600536810052141", "Acta", "Cryst.", "(2011).", "E67,", "o362–o363" ]

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[ "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "8-Bromo-3,4-dihydro-2H-1,3-thiazino-", "[2,3:20,10]imidazo[50,40-b]pyridine", "Hend", "Bel", "Ghacham,a", "Youssef", "Kandri", "Rodi,a", "Fre´", "de´", "ric", "Capet,b", "El", "Mokhtar", "Essassic", "and", "Seik", "Weng", "Ng", "d", "*", "aLaboratoire", "de", "Chimie", "Organique", "Applique´e,", "Faculte´", "des", "Sciences", "et", "Techniques,", "Universite´", "Sidi", "Mohamed", "Ben", "Abdallah,", "Fe´s,", "Morocco,", "bUnite´", "de", "Catalyse", "et", "de", "Chimie", "du", "Solide", "(UCCS),", "UMR", "8181,", "Ecole", "Nationale", "Supe´rieure", "de", "Chimie", "de", "Lille,", "Lille,", "France,", "cLaboratoire", "de", "Chimie", "Organique", "He´te´rocyclique,", "P", "oˆle", "de", "Compe´tences", "Pharmacochimie,", "Universite´", "Mohammed", "V-Agdal,", "BP", "1014", "Avenue", "Ibn", "Batout,", "Rabat,", "Morocco,", "and", "dDepartment", "of", "Chemistry,", "University", "of", "Malaya,", "50603", "Kuala", "Lumpur,", "Malaysia", "Correspondence", "e-mail:", "seikweng@um.edu.my", "Received", "6", "April", "2010;", "accepted", "6", "April", "2010", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "100", "K;", "mean", "(C–C)", "=", "0.002", "A˚;", "disorder", "in", "main", "residue;", "R", "factor", "=", "0.024;", "wR", "factor", "=", "0.064;", "data-to-parameter", "ratio", "=", "24.4.", "The", "imidazopyridine", "ring", "system", "in", "the", "title", "compound,", "C9H8BrN3S,", "is", "almost", "planar", "[r.m.s.", "deviation", "of", "the", "C", "and", "N", "atoms", "=", "0.007", "(1)", "A˚", "].", "The", "S", "and", "methylene", "C", "atoms", "connected", "to", "the", "five-membered", "ring", "lie", "within", "this", "plane.", "The", "remaining", "two", "methylene", "groups", "of", "the", "thiazine", "ring", "are", "disordered", "over", "two", "sets", "of", "sites", "in", "a", "0.817", "(5):0.183", "(5)", "ratio.", "Related", "literature", "The", "parent", "triclyclic", "condensed", "imidazole", "(without", "bromine)", "has", "been", "patented", "as", "a", "pharmaceutical;", "see:", "Hideg", "et", "al.", "(1975,", "1976).", "For", "other", "compounds", "synthesized", "from", "6-bromo-1H-", "imidazo[4,5-b]pyridine-2(3H)-thione,", "see:", "Liszkiewicz", "et", "al.", "(2007);", "Prasad", "et", "al.", "(1986);", "Yutilov", "&", "Svertilova", "(1988).", "organic", "compounds", "Experimental", "Crystal", "data", "C9H8BrN3S", "Mr", "=", "270.15", "Monoclinic,", "C2=c", "a", "=", "20.2738", "(3)", "A˚", "b", "=", "13.2786", "(2)", "A˚", "c", "=", "7.3169", "(1)", "A˚", "=", "102.193", "(1)", "Data", "collection", "Bruker", "X8", "APEXII", "diffractometer", "Absorption", "correction:", "multi-scan", "(SADABS;", "Sheldrick,", "1996)", "Tmin", "=", "0.234,", "Tmax", "=", "0.618", "30460", "measured", "reflections", "Refinement", "R[F", "2", ">", "2", "(F", "2)]", "=", "0.024", "wR(F", "2)", "=", "0.064", "S", "=", "0.99", "3561", "reflections", "146", "parameters", "V", "=", "1925.33", "(5)", "A˚", "3", "Z", "=", "8", "Mo", "K", "radiation", "=", "4.45", "mm", "1", "T", "=", "100", "K", "0.46", "0.14", "0.12", "mm", "3561", "independent", "reflections", "3003", "reflections", "with", "I", ">", "2", "(I)", "Rint", "=", "0.039", "Standard", "reflections:", "0", "14", "restraints", "H-atom", "parameters", "constrained", "max", "=", "0.49", "e", "A˚", "3", "min", "=", "0.55", "e", "A˚", "3", "Data", "collection:", "APEX2", "(Bruker,", "2008);", "cell", "refinement:", "SAINT", "(Bruker,", "2008);", "data", "reduction:", "SAINT;", "program(s)", "used", "to", "solve", "structure:", "SHELXS97", "(Sheldrick,", "2008);", "program(s)", "used", "to", "refine", "structure:", "SHELXL97", "(Sheldrick,", "2008);", "molecular", "graphics:", "X-SEED", "(Barbour,", "2001);", "software", "used", "to", "prepare", "material", "for", "publication:", "publCIF", "(Westrip,", "2010).", "The", "authors", "thank", "the", "University", "Sidi", "Mohammed", "Ben", "Abdallah,", "the", "Universite´", "Mohammed", "V-Agdal", "and", "the", "University", "of", "Malaya", "for", "supporting", "this", "study.", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "BT5242).", "References", "Barbour,", "L.", "J.", "(2001).", "J.", "Supramol.", "Chem.", "1,", "189–191.", "Bruker", "(2008).", "APEX2", "and", "SAINT.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Hideg,", "K.,", "Hankovszky,", "O.,", "Palosi,", "E.,", "Hajos,", "G.", "&", "Szporny,", "L.", "(1975).", "Ger.", "Patent", "DE", "2429290", "19750116.", "Hideg,", "K.,", "Hankovszky,", "O.,", "Palosi,", "E.,", "Hajos,", "G.", "&", "Szporny,", "L.", "(1976).", "Hung.", "Patent", "HU", "12392", "19761028.", "Liszkiewicz,", "H.,", "Kowalska,", "M.", "W.", "&", "Wietrzyk,", "J.", "(2007).", "Phosphorus", "Sulfur", "Silicon", "Relat.", "Elem.", "182,", "199–208.", "Prasad,", "A.", "R.,", "Rao,", "A.", "N.,", "Ramalingam,", "T.", "&", "Sattur,", "P.", "B.", "(1986).", "Indian", "J.", "Chem.", "Sect.", "B,", "25,", "776–778.", "Sheldrick,", "G.", "M.", "(1996).", "SADABS.", "University", "of", "Go¨", "ttingen,", "Germany.", "Sheldrick,", "G.", "M.", "(2008).", "Acta", "Cryst.", "A64,", "112–122.", "Westrip,", "S.", "P.", "(2010).", "publCIF.", "In", "preparation.", "Yutilov,", "Yu.", "M.", "&", "Svertilova,", "I.", "A.", "(1988).", "Khim.", "Geterotsikl.", "Soedin.", "pp.", "799–", "804.", "Acta", "Cryst.", "(2010).", "E66,", "o1079", "doi:10.1107/S1600536810012778", "Ghacham", "et", "al.", "o1079" ]

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[ "supplementary", "materials", "Fig.", "1", "sup-6" ]

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[ "S1—C1'—C2'—C3", "C4—N1—C3—C2", "C5—N1—C3—C2", "C4—N1—C3—C2'", "C5—N1—C3—C2'", "C1—C2—C3—N1", "C1—C2—C3—C2'", "C1'—C2'—C3—N1", "C1'—C2'—C3—C2", "C6—N2—C4—N1", "C6—N2—C4—S1", "C5—N1—C4—N2", "C3—N1—C4—N2", "C5—N1—C4—S1", "C3—N1—C4—S1", "C1—S1—C4—N2", "C1'—S1—C4—N2", "−69.0", "(8)", "17.2", "(2)", "−160.32", "(14)", "−19.3", "(4)", "163.2", "(3)", "−52.1", "(2)", "44.8", "(5)", "54.3", "(7)", "−42.7", "(5)", "0.15", "(16)", "−178.61", "(10)", "0.41", "(16)", "−177.51", "(14)", "179.16", "(10)", "1.2", "(2)", "−170.77", "(14)", "165.9", "(4)", "C3—N1—C5—N3", "C4—N1—C5—C6", "C3—N1—C5—C6", "C4—N2—C6—C7", "C4—N2—C6—C5", "N3—C5—C6—N2", "N1—C5—C6—N2", "N3—C5—C6—C7", "N1—C5—C6—C7", "N2—C6—C7—C8", "C5—C6—C7—C8", "C6—C7—C8—C9", "C6—C7—C8—Br1", "C5—N3—C9—C8", "C7—C8—C9—N3", "Br1—C8—C9—N3", "supplementary", "materials", "−2.5", "(2)", "−0.78", "(15)", "177.23", "(13)", "179.69", "(15)", "−0.67", "(16)", "−179.37", "(14)", "0.92", "(16)", "0.3", "(2)", "−179.37", "(12)", "178.98", "(14)", "−0.6", "(2)", "0.3", "(2)", "179.90", "(10)", "−0.9", "(2)", "0.6", "(2)", "−179.09", "(11)", "sup-5" ]

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[ "Acta", "Cryst.", "(2010).", "E66,", "o1079", "[", "doi:10.1107/S1600536810012778", "]", "8-Bromo-3,4-dihydro-2H-1,3-thiazino[2,3:2',1']imidazo[5',4'-b]pyridine", "H.", "B.", "Ghacham,", "Y.", "K.", "Rodi,", "F.", "Capet,", "E.", "M.", "Essassi", "and", "S.", "W.", "Ng", "Comment", "Commerically-available", "6-bromo-1H-imidazo[4,5-b]pyridine-2(3H)-thione", "has", "been", "used", "to", "react", "with", "a", "range", "of", "organic", "compounds", "to", "furnish", "chemicals", "having", "useful", "biological", "activities", "(Liszkiewicz", "et", "al.,", "2007;", "Prasad", "et", "al.,", "1986;", "Yutilov", "&", "Svertilova,", "1988).", "The", "compound", "reacts", "with", "1-chloropropanal", "under", "catalytic", "conditions", "to", "yield", "the", "title", "triclyclic", "con-", "densed", "imidazole", "(Scheme", "I,", "Fig.", "1).", "The", "imidazopyridine", "fused", "ring", "is", "planar.", "One", "ethylene", "fragment", "of", "the", "six-membered", "ring", "is", "twisted", "such", "that", "one", "atom", "lies", "above", "and", "the", "other", "below", "the", "plane.", "This", "fragment", "is", "disordered", "over", "two", "positions.", "6-Bromo-1H-imidazo[4,5-b]pyridine-2(3H)-thione", "(1", "mmol),", "potassium", "carbonate", "(4", "mmol),", "tetra-n-butylammonium", "bromide", "(0.1", "mmol)", "and", "1-chloro-propanol", "(1.5", "mmol)", "in", "DMF", "(15", "ml)", "were", "stirred", "for", "72", "h.", "After", "completion", "of", "reaction", "(as", "monitored", "by", "TLC),", "the", "salt", "was", "filtered", "and", "the", "solvent", "removed", "under", "reduced", "pressure.", "The", "resulting", "residue", "was", "purified", "by", "column", "chromatography", "on", "silica", "gel", "using", "chloroform/hexane", "(1/1)", "as", "eluent.", "Colorless", "crystals", "were", "isolated", "when", "the", "solvent", "was", "allowed", "to", "evaporate.", "H", "atoms", "were", "placed", "in", "calculated", "positions", "(C—H", "=", "0.95–0.99", "Å)", "and", "were", "included", "in", "the", "refinement", "in", "the", "riding", "model", "approximation,", "with", "U(H)", "set", "to", "1.2U(C).", "The", "two", "methylene", "atoms", "next", "to", "the", "S", "atom", "are", "disordered", "over", "two", "sites;", "the", "disorder", "refined", "to", "an", "0.817", "(5):0.183", "(5)", "ratio.", "The", "pair", "of", "S—C", "distances", "were", "restrained", "to", "be", "equal", "within", "0.01", "Å", "of", "each", "other,", "as", "were", "the", "pair", "of", "C—C", "distances.", "The", "anisotropic", "temperature", "factors", "of", "the", "primed", "atoms", "were", "restrained", "to", "be", "nearly", "isotropic.", "Experimental", "Refinement", "Figures", "Crystal", "data", "C9H8BrN3S", "8-Bromo-3,4-dihydro-2H1,3-thiazino[2,3:2',1']imidazo[5',4'-", "b]pyridine", "supplementary", "materials", "Fig.", "1.", "Anisotropic", "displacement", "ellipsoid", "plot", "(Barbour,", "2001)", "of", "C9H8BrN3O", "at", "the", "70%", "probability", "level;", "H", "atoms", "are", "drawn", "as", "spheres", "of", "an", "arbitrary", "radius.", "The", "disorder", "is", "not", "shown.", "F(000)", "=", "1072", "sup-1" ]

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[ "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "Poly[diaqua-l4-biphenyl-4,40-dicarboxyl-", "ato-magnesium(II)]", "Hsin-Kuan", "Liu,", "Xiang-Wen", "Peng", "and", "Chia-Her", "Lin*", "Department", "of", "Chemistry,", "Chung-Yuan", "Christian", "University,", "Chung-Li", "320,", "Taiwan", "Correspondence", "e-mail:", "chiaher@cycu.edu.tw", "Received", "21", "January", "2009;", "accepted", "22", "January", "2009", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "295", "K;", "mean", "(C–C)", "=", "0.003", "A˚;", "R", "factor", "=", "0.041;", "wR", "factor", "=", "0.106;", "data-to-parameter", "ratio", "=", "16.4.", "The", "solvothermal", "reaction", "of", "magnesium", "nitrate", "with", "bi-", "phenyl-4,40-dicarboxylic", "acid", "in", "N,N-dimethylformamide", "and", "water", "leads", "to", "the", "formation", "of", "crystals", "of", "the", "title", "complex,", "[Mg(C14H8O4)(H2O)2]n.", "In", "the", "crystal", "structure,", "the", "Mg", "cations", "are", "coordinated", "by", "six", "O", "atoms", "from", "two", "water", "molecules", "and", "four", "symmetry-related", "biphenyl-4,40-", "dicarboxylate", "anions", "within", "slightly", "distorted", "octahedra.", "The", "Mg", "cations", "are", "located", "on", "a", "center", "of", "inversion,", "the", "biphenyl-", "4,40-dicarboxylate", "anions", "around", "a", "twofold", "rotation", "axis", "and", "the", "water", "molecule", "in", "a", "general", "position.", "The", "Mg", "cations", "are", "linked", "by", "the", "anions", "into", "a", "three-dimensional", "framework.", "Related", "literature", "For", "related", "structures,", "see:", "Kitagawa", "et", "al.", "(2004).", "metal-organic", "compounds", "Experimental", "Crystal", "data", "[Mg(C14H8O4)(H2O)2]", "Mr", "=", "150.27", "Orthorhombic,", "Pbcn", "a", "=", "6.5913", "(10)", "A˚", "b", "=", "7.2900", "(9)", "A˚", "c", "=", "26.759", "(4)", "A˚", "Data", "collection", "Bruker", "APEXII", "CCD", "diffractometer", "Absorption", "correction:", "multi-scan", "(SADABS;", "Bruker,", "2007)", "Tmin", "=", "0.976,", "Tmax", "=", "0.995", "Refinement", "R[F", "2", ">", "2", "(F", "2)]", "=", "0.041", "wR(F", "2)", "=", "0.106", "S", "=", "1.02", "1589", "reflections", "V", "=", "1285.8", "(3)", "A˚", "3", "Z", "=", "8", "Mo", "K", "radiation", "=", "0.16", "mm", "1", "T", "=", "295", "(2)", "K", "0.15", "0.10", "0.05", "mm", "5950", "measured", "reflections", "1589", "independent", "reflections", "1048", "reflections", "with", "I", ">", "2", "(I)", "Rint", "=", "0.048", "97", "parameters", "H-atom", "parameters", "constrained", "max", "=", "0.30", "e", "A˚", "3", "min", "=", "0.30", "e", "A˚", "3", "Data", "collection:", "APEX2", "(Bruker,", "2007);", "cell", "refinement:", "SAINT", "(Bruker,", "2007);", "data", "reduction:", "SAINT;", "program(s)", "used", "to", "solve", "structure:", "SHELXS97", "(Sheldrick,", "2008);", "program(s)", "used", "to", "refine", "structure:", "SHELXL97", "(Sheldrick,", "2008);", "molecular", "graphics:", "SHELXTL", "(Sheldrick,", "2008);", "software", "used", "to", "prepare", "material", "for", "publication:", "SHELXTL.", "This", "research", "was", "supported", "by", "the", "National", "Science", "Council,", "Taiwan", "(grant", "No.", "NSC97-2113-M-033–003-MY2),", "and", "Chung-Yuan", "Christian", "University,", "Taiwan,", "under", "grant", "No.", "CYCU-97-CR-CH.", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "NC2132).", "References", "Bruker", "(2007).", "SADABS,", "SAINT", "and", "APEX2.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Kitagawa,", "S.,", "Kitaura,", "R.", "&", "Noro,", "S.", "(2004).", "Angew.", "Chem.", "Int.", "Ed.", "43,", "2334–", "2375.", "Sheldrick,", "G.", "M.", "(2008).", "Acta", "Cryst.", "A64,", "112–122.", "Acta", "Cryst.", "(2009).", "E65,", "m237", "doi:10.1107/S1600536809002864", "Liu", "et", "al.", "m237" ]

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"interatomic", "distances", "(", "A˚).", "C17", "Cl1", "O1i", "O3ii", "2.985", "(2)", "3.181", "(3)", "Cg1", "Cg2", "Cg2iii", "Cg2iv", "Symmetry", "codes:", "(i)", "x", "þ", "1;", "y", "þ", "2;", "z;", "(ii)", "x", "þ", "1;", "y", "þ", "1;", "z;", "(iii)", "x", "þ", "1;", "y", "þ", "2;", "z", "þ", "1;", "(iv)", "x;", "y", "þ", "2;", "z", "þ", "1.", "Cg1", "and", "Cg2", "are", "the", "centroids", "of", "atoms", "C1/C2/C14/C7–C9", "and", "C2–C7,", "respectively.", "Data", "collection:", "SMART", "(Bruker,", "2001);", "cell", "refinement:", "SAINT", "(Bruker,", "2001);", "data", "reduction:", "SAINT;", "program(s)", "used", "to", "solve", "structure:", "SHELXS97", "(Sheldrick,", "2008);", "program(s)", "used", "to", "refine", "structure:", "SHELXL97", "(Sheldrick,", "2008);", "molecular", "graphics:", "PLATON", "(Spek,", "2009);", "software", "used", "to", "prepare", "material", "for", "publication:", "PLATON.", "We", "thank", "Southwest", "University", "(grant", "Nos.", "SWUB2006018,", "XSGX0602", "and", "SWUF2007023)", "and", "the", "Natural", "Science", "Foundation", "of", "Chongqing", "(grant", "No.", "2007BB5369)", "for", "finan-", "cial", "support.", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "CV2548).", "References", "Bruker", "(2001).", "SAINT-Plus", "and", "SMART.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Correˆ", "a,", "R.,", "Pereira,", "M.", "A.", "S.,", "Santos,", "L.", "D.,", "Filho,", "V.", "C.,", "Santos,", "A.", "R.", "S.", "&", "Nunes,", "R.", "J.", "(2001).", "Arch.", "Pharm.", "Pharm.", "Med.", "Chem.", "334,", "332–334.", "Daskiewicz,", "J.", "B.,", "Depeint,", "F.,", "Viornery,", "L.,", "Bayet,", "C.,", "Sarrazin,", "G.", "C.,", "Comte,", "G.,", "Gee,", "J.", "M.,", "Johnson,", "I.", "T.,", "Ndjoko,", "K.,", "Hostettmann,", "K.", "&", "Barron,", "D.", "(2005).", "J.", "Med.", "Chem.", "48,", "2790–2804.", "Erhardt,", "H.,", "Mildenberger,", "H.,", "Handte,", "R.,", "Sachse,", "B.,", "Hartz,", "P.", "&", "Bu¨", "rstell,", "H.", "(1985).", "German", "Patent", "No.", "DE3406908.", "Sheldrick,", "G.", "M.", "(1997).", "SADABS.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Sheldrick,", "G.", "M.", "(2008).", "Acta", "Cryst.", "A64,", "112–122.", "Sivakumar,", "P.", "M.,", "Priya,", "S.", "&", "Doble,", "M.", "(2009).", "Chem.", "Biol.", "Drug", "Des.", "73,", "403–", "415.", "Spek,", "A.", "L.", "(2009).", "Acta", "Cryst.", "D65,", "148–155.", "Vogel,", "S.,", "Ohmayer,", "S.,", "Brunner,", "G.", "&", "Heilmann,", "J.", "(2008).", "Bioorg.", "Med.", "Chem.", "16,", "4286–4293.", "Acta", "Cryst.", "(2009).", "E65,", "o1113", "doi:10.1107/S1600536809014676", "Wang", "et", "al.", "o1113" ]

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[ "organic", "compounds", "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "(E)-1-(2-Thienyl)-3-(2,4,5-trimethoxy-", "phenyl)prop-2-en-1-one", "Hoong-Kun", "Fun,a*", "Samuel", "Robinson", "Jebas,a‡", "P.", "S.", "Patilb", "and", "S.", "M.", "Dharmaprakashb", "aX-ray", "Crystallography", "Unit,", "School", "of", "Physics,", "Universiti", "Sains", "Malaysia,", "11800", "USM,", "Penang,", "Malaysia,", "and", "bDepartment", "of", "Studies", "in", "Physics,", "Mangalore", "University,", "Mangalagangotri,", "Mangalore", "574", "199,", "India", "Correspondence", "e-mail:", "hkfun@usm.my", "Received", "9", "July", "2008;", "accepted", "9", "July", "2008", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "100", "K;", "mean", "(C–C)", "=", "0.002", "A˚;", "disorder", "in", "main", "residue;", "R", "factor", "=", "0.046;", "wR", "factor", "=", "0.121;", "data-to-parameter", "ratio", "=", "20.2.", "In", "the", "title", "molecule,", "C16H16O4S,", "the", "enone", "fragment,", "thiophene", "ring", "and", "benzene", "ring", "are", "individually", "essentially", "planar.", "The", "thiophene", "ring", "is", "disordered", "over", "two", "sites,", "corresponding", "to", "a", "rotation", "of", "approximately", "180", "about", "the", "single", "C—C", "bond", "to", "which", "it", "is", "attached.", "The", "approximate", "ratio", "of", "occupancies", "for", "the", "major", "and", "minor", "components", "is", "0.872", "(2):0.128", "(2).", "The", "major", "component", "of", "the", "thiophene", "ring", "and", "the", "benzene", "ring", "are", "twisted", "from", "each", "other", "by", "13.92", "(19)", ".", "An", "intramolecular", "C—H", "O", "hydrogen", "bond", "generates", "an", "S(5)S(5)", "ring", "motif.", "The", "crystal", "structure", "is", "stabilized", "by", "intermolecular", "C—H", "O", "hydrogen-bonding", "interactions.", "In", "addition,", "a", "–", "stacking", "interaction,", "with", "a", "centroid–centroid", "distance", "of", "3.852", "(2)", "A˚", ",", "and", "short", "S", "O", "[2.9378", "(12)", "A˚", "]", "and", "O", "O", "[2.5811", "(16)", "A˚", "]", "contacts", "are", "observed.", "Related", "literature", "For", "related", "literature,", "see:", "Chantrapromma", "et", "al.", "(2005,", "2006);", "Fun", "et", "al.", "(2006);", "Patil,", "Fun", "et", "al.", "(2007);", "Patil,", "Dharmaprakash", "et", "al.(2007).", "For", "bond-length", "data,", "see:", "Allen", "et", "al.", "(1987);", "Patil", "et", "al.", "(2006).", "For", "graph-set", "analysis", "of", "hydrogen", "bonding,", "see:", "Bernstein", "et", "al.", "(1995).", "Experimental", "Crystal", "data", "C16H16O4S", "Mr", "=", "304.35", "Monoclinic,", "P21=c", "a", "=", "7.5391", "(1)", "A˚", "b", "=", "7.9225", "(1)", "A˚", "c", "=", "24.3399", "(3)", "A˚", "=", "97.021", "(1)", "Data", "collection", "Bruker", "SMART", "APEXII", "CCD", "area-detector", "diffractometer", "Absorption", "correction:", "multi-scan", 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"101", "103", "133", "Symmetry", "codes:", "(i)", "x;", "y", "þ", "1;", "z;", "(ii)", "x", "þ", "1;", "y", "1;", "z.", "Data", "collection:", "APEX2", "(Bruker,", "2005);", "cell", "refinement:", "APEX2;", "data", "reduction:", "SAINT", "(Bruker,", "2005);", "program(s)", "used", "to", "solve", "structure:", "SHELXTL", "(Sheldrick,", "2008);", "program(s)", "used", "to", "refine", "structure:", "SHELXTL;", "molecular", "graphics:", "SHELXTL;", "software", "used", "to", "prepare", "material", "for", "publication:", "SHELXTL", "and", "PLATON", "(Spek,", "2003).", "HKF", "and", "SRJ", "thank", "the", "Malaysian", "Government", "and", "Universiti", "Sains", "Malaysia", "for", "the", "Science", "Fund", "grant", "No.", "305/", "PFIZIK/613312.", "SRJ", "thanks", "Universiti", "Sains", "Malaysia", "for", "a", "post-doctoral", "research", "fellowship.", "This", "work", "was", "supported", "by", "the", "Department", "of", "Science", "and", "Technology", "(DST),", "Govern-", "ment", "of", "India", "(grant", "No.", "SR/S2/LOP-17/2006).", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "LH2658).", "References", "Allen,", "F.", "H.,", "Kennard,", "O.,", "Watson,", "D.", "G.,", "Brammer,", "L.,", "Orpen,", "A.", "G.", "&", "Taylor,", "R.", "(1987).", "J.", "Chem.", "Soc.", "Perkin", "Trans.", "2,", "pp.", "S1–19.", "Bernstein,", "J.,", "Davis,", "R.", "E.,", "Shimoni,", "L.", "&", "Chang,", "N.", "L.", "(1995).", "Angew.", "Chem.", "Int.", "Ed.", "Engl.", "34,", "1555–1573.", "Bruker", "(2005).", "APEX2,", "SAINT", "and", "SADABS.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Chantrapromma,", "S.,", "Jindawong,", "B.,", "Fun,", "H.-K.,", "Anjum,", "S.", "&", "Karalai,", "C.", "(2005).", "Acta", "Cryst.", "E61,", "o2096–o2098.", "Chantrapromma,", "S.,", "Ruanwas,", "P.,", "Jindawong,", "B.,", "Razak,", "I.", "A.", "&", "Fun,", "H.-K.", "(2006).", "Acta", "Cryst.", "E62,", "o875–o877.", "Fun,", "H.-K.,", "Rodwatcharapiban,", "P.,", "Jindawong,", "B.", "&", "Chantrapromma,", "S.", "(2006).", "Acta", "Cryst.", "E62,", "o2725–o2727.", "‡", "Permanent", "address:", "Department", "of", "Physics,", "Karunya", "University,", "Karunya", "Nagar,", "Coimbatore", "641", "114,", "India.", "o1510", "Fun", "et", "al.", "doi:10.1107/S1600536808021375", "Acta", "Cryst.", "(2008).", "E64,", "o1510–o1511" ]

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[ "supplementary", "materials", "Fig.", "1", "sup-8" ]

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