Datasets:

allenai

/

layout_distribution_shift

like 0

[ "supplementary", "materials", "Acta", "Cryst.", "(2009).", "E65,", "o587", "[", "doi:10.1107/S1600536809005741", "]", "N-tert-Butyl-5", "-androstane-17", "-carboxamide", "X.", "Yan,", "S.", "Xu,", "J.", "Wang,", "Y.", "Chen", "and", "P.", "Xia", "Comment", "17β-(N-tert-Butylcarboxamide)-androst-4-ene-3-one", "was", "reported", "to", "exhibit", "potent", "anti-HIV", "activity", "in", "acutely", "infected", "H9", "lymphocytes", "with", "EC50", "and", "therapeutic", "index", "values", "of", "0.8", "and", "300", "µM,", "respectively", "(Xia", "et", "al.,", "1999).", "During", "our", "work", "of", "structural", "modification,", "which", "is", "motivated", "by", "the", "search", "for", "more", "potent", "anti-HIV", "agents,", "we", "found", "that", "17β-(N-tert-", "butylcarboxamide)-5α-androstane", "(I)", "could", "be", "obtained", "through", "Pd/C", "catalytic", "hydrogenation", "of", "17β-(N-tert-butylcarbox-", "amide)-androst-4-ene-3-ol", "in", "excellent", "yield", "(90%);", "full", "structural", "details", "of", "(I)", "are", "reported", "herein.", "The", "molecular", "structure", "of", "(I),", "Fig.1,", "shows", "the", "A/B,", "B/C", "and", "C/D", "ring", "junctions", "to", "be", "all", "trans.", "The", "cyclohexane", "rings", "adopt", "chair", "conformations,", "and", "the", "cyclopentane", "ring", "adopts", "an", "envelope", "conformation.", "Based", "on", "the", "known", "configurations", "of", "the", "C10,", "C13-methyl", "groups,", "see", "Experimental,", "5-H", "is", "assigned", "an", "α-configuration.", "The", "17-N-tert-butylcarboxamide", "group", "is", "in", "a", "β-configuration.", "The", "stereogenic", "sites", "of", "(I)", "exhibit", "the", "following", "chirality:", "C5", "=", "R,", "C8", "=", "R,", "C9", "=", "S,", "C10", "=", "S,", "C13", "=", "S,", "C14", "=", "S", "and", "C17", "=", "S.", "Experimental", "Compound", "(I)", "was", "prepared", "from", "the", "corresponding", "4-ene-3-ol", "by", "catalytic", "hydrogenation", "with", "5%", "palladium-on-charcoal", "in", "EtOH", "for", "1", "day.", "After", "filtration", "and", "removal", "of", "the", "solvent,", "the", "residue", "was", "crystallized", "from", "acetone", "to", "give", "colourless", "crystals.", "The", "starting", "material,", "17β-(N-tert-butylcarboxamide)-androst-4-ene-3-ol,", "was", "obtained", "from", "the", "reduction", "of", "17β-(N-", "tert-butylcarboxamide)-androst-4-ene-3-one", "with", "NaBH4.", "It", "is", "an", "intermediate", "in", "the", "synthesis", "of", "Finasteride", "and", "derived", "initially", "from", "diosgenin,", "for", "which", "the", "absolute", "configurations", "of", "all", "chiral", "centers", "of", "the", "steroid", "skeleton", "have", "been", "de-", "termined", "(Fieser", "&", "Fieser,", "1959;", "Marker", "et", "al.,", "1940).", "Recently,", "the", "absolute", "configurations", "of", "the", "chiral", "centres", "were", "confirmed", "by", "the", "X-ray", "crystal", "structure", "determination", "of", "a", "3-Br", "substituted", "steroid", "substrate", "synthesized", "from", "diosgenin", "(Castro-Méndez", "et", "al.,", "2002).", "The", "hydrogenation", "of", "4-en-3-one", "moiety", "did", "not", "cause", "inversion", "of", "the", "configurations", "at", "C8,", "C9,", "C10,", "C13", "and", "C14", "(Throop", "&", "Tokes,", "1967;", "House,", "1972).", "Thus,", "by", "comparing", "the", "orientation", "of", "5-H", "to", "that", "of", "methyl", "groups", "at", "C10", "and", "C13,", "the", "absolute", "configuration", "of", "(I)", "could", "be", "determined.", "Refinement", "All", "H", "atoms", "were", "placed", "in", "the", "idealized", "positions", "with", "N—H", "=", "0.86", "Å,", "methine", "C—H", "=", "0.98", "Å,", "methylene", "C—H", "=", "0.97", "Å", "and", "methyl", "C—H", "=", "0.96", "Å,", "and", "treated", "as", "riding", "with", "Uiso(H)", "=", "1.2", "Ueq(N-H,", "CH2", "and", "CH)", "and", "1.5Ueq(CH3).", "In", "the", "absence", "of", "significant", "anomalous", "scattering", "effects,", "1971", "Friedel", "pairs", "were", "averaged", "in", "the", "final", "refinement.", "sup-1" ]

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[ "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "N-tert-Butyl-5a-androstane-17b-", "carboxamide", "Xin", "Yan,a", "Shiqing", "Xu,a", "Jingmei", "Wang,b", "Ying", "Chena", "and", "Peng", "Xiaa*", "aDepartment", "of", "Medicinal", "Chemistry,", "School", "of", "Pharmacy,", "Fudan", "University,", "Shanghai", "200032,", "People’s", "Republic", "of", "China,", "and", "bCenter", "of", "Analysis", "and", "Measurement,", "Fudan", "University,", "Shanghai", "200433,", "People’s", "Republic", "of", "China", "Correspondence", "e-mail:", "pxia@fudan.edu.cn", "Received", "10", "February", "2009;", "accepted", "18", "February", "2009", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "294", "K;", "mean", "(C–C)", "=", "0.003", "A˚;", "R", "factor", "=", "0.037;", "wR", "factor", "=", "0.068;", "data-to-parameter", "ratio", "=", "11.5.", "The", "title", "compound,", "C24H41NO,", "is", "a", "new", "derivative", "of", "the", "anti-", "HIV", "steroid", "17", "-(N-tert-butylaminocarbonyl)androst-4-en-3-", "one.", "There", "are", "four", "rings", "in", "the", "structure", "and", "these", "are", "trans-", "fused.", "The", "three", "six-membered", "rings", "exhibit", "chair", "conforma-", "tions,", "while", "the", "five-membered", "ring", "adopts", "an", "envelope", "conformation.", "Related", "literature", "For", "the", "anti-HIV", "activity", "of", "17", "-(N-tert-butylaminocarbonyl)-", "androst-4-en-3-one,", "see:", "Xia", "et", "al.", "(1999).", "For", "discussion", "of", "absolute", "configuration,", "see:", "Marker", "et", "al.", "(1940);", "Fieser", "&", "Fieser", "(1959);", "Throop", "&", "Tokes", "(1967);", "House", "(1972);", "Castro-", "Me´", "ndez", "et", "al.", "(2002).", "organic", "compounds", "Experimental", "Crystal", "data", "C24H41NO", "Mr", "=", "359.58", "Orthorhombic,", "P212121", "a", "=", "6.373", "(2)", "A˚", "b", "=", "12.802", "(4)", "A˚", "c", "=", "26.775", "(9)", "A˚", "Data", "collection", "Bruker", "SMART", "CCD", "area-detector", "diffractometer", "Absorption", "correction:", "multi-scan", "(SADABS;", "Sheldrick,", "1996)", "Tmin", "=", "0.990,", "Tmax", "=", "0.996", "Refinement", "R[F", "2", ">", "2", "(F", "2)]", "=", "0.037", "wR(F", "2)", "=", "0.068", "S", "=", "0.75", "2757", "reflections", "V", "=", "2184.3", "(12)", "A˚", "3", "Z", "=", "4", "Mo", "K", "radiation", "=", "0.07", "mm", "1", "T", "=", "294", "K", "0.15", "0.08", "0.06", "mm", "10583", "measured", "reflections", "2757", "independent", "reflections", "1433", "reflections", "with", "I", ">", "2", "(I)", "Rint", "=", "0.063", "240", "parameters", "H-atom", "parameters", "constrained", "max", "=", "0.10", "e", "A˚", "3", "min", "=", "0.12", "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:", "SHELXTL", "(Sheldrick,", "2008);", "software", "used", "to", "prepare", "material", "for", "publication:", "SHELXTL.", "The", "authors", "acknowledge", "the", "Center", "of", "Analysis", "and", "Measurement,", "Fudan", "University,", "for", "providing", "research", "facilities.", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "TK2372).", "References", "Bruker", "(2000).", "SMART", "and", "SAINT.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Castro-M", "e´ndez,", "A.,", "Sandoval-Ramı´rez,", "J.", "&", "Bern", "e`s,", "S.", "(2002).", "Acta", "Cryst.", "E58,", "o606–o608.", "Fieser,", "L.", "F.", "&", "Fieser,", "M.", "(1959).", "Steroids,", "pp.", "331–340.", "New", "York:", "Reinhold", "Publising", "Corporation.", "House,", "H.", "O.", "(1972).", "Modern", "Synthetic", "Reactions,", "2nd", "ed,", "p.", "13.", "London:", "Benjamin", "WA.", "Marker,", "R.", "E.,", "Tsukamoto,", "T.", "&", "Turner,", "D.", "L.", "(1940).", "J.", "Am.", "Chem.", "Soc.", "62,", "2525–2532.", "Sheldrick,", "G.", "M.", "(1996).", "SADABS.", "University", "of", "Go¨", "ttingen,", "Germany.", "Sheldrick,", "G.", "M.", "(2008).", "Acta", "Cryst.", "A64,", "112–122.", "Throop,", "L.", "J.", "&", "Tokes,", "L.", "(1967).", "J.", "Am.", "Chem.", "Soc.", "89,", "4789–4790.", "Xia,", "P.,", "Yang,", "Z.", "Y.,", "Xia,", "Y.,", "Zheng,", "Y.", "Q.,", "Cosentino,", "L.", "M.", "&", "Lee,", "K.", "H.", "(1999).", "Bioorg.", "Med.", "Chem.", "7,", "1907–1911.", "Acta", "Cryst.", "(2009).", "E65,", "o587", "doi:10.1107/S1600536809005741", "Yan", "et", "al.", "o587" ]

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[ "supplementary", "materials", "Fig.", "1", "sup-10" ]

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[ "Fig.", "2", "supplementary", "materials", "sup-11" ]

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[ "N1—C1—C2", "N1—C1—H1A", "C2—C1—H1A", "N1—C1—H1B", "C2—C1—H1B", "H1A—C1—H1B", "N2—C2—C1", "N2—C2—H2A", "C1—C2—H2A", "N2—C2—H2B", "C1—C2—H2B", "H2A—C2—H2B", "N2—C3—C4", "N2—C3—H3A", "C4—C3—H3A", "N2—C3—H3B", "C4—C3—H3B", "H3A—C3—H3B", "C5—C4—C3", "C5—C4—H4A", "C3—C4—H4A", "C5—C4—H4B", "C3—C4—H4B", "H4A—C4—H4B", "N3—C5—C4", "N3—C5—H5A", "C4—C5—H5A", "N3—C5—H5B", "C4—C5—H5B", "H5A—C5—H5B", "N3—C6—C7", "N3—C6—H6A", "C7—C6—H6A", "N3—C6—H6B", "C7—C6—H6B", "H6A—C6—H6B", "C8—C7—C6", "C8—C7—H7A", "C6—C7—H7A", "C8—C7—H7B", "C6—C7—H7B", "H7A—C7—H7B", "C7—C8—N4", "C7—C8—H8A", "N4—C8—H8A", "C7—C8—H8B", "N4—C8—H8B", "H8A—C8—H8B", "N4—C9—C10", "109.7", "(4)", "109.7", "109.7", "109.7", "109.7", "108.2", "110.2", "(5)", "109.6", "109.6", "109.6", "109.6", "108.1", "114.8", "(5)", "108.6", "108.6", "108.6", "108.6", "107.5", "116.0", "(5)", "108.3", "108.3", "108.3", "108.3", "107.4", "112.5", "(5)", "109.1", "109.1", "109.1", "109.1", "107.8", "112.6", "(4)", "109.1", "109.1", "109.1", "109.1", "107.8", "115.5", "(5)", "108.4", "108.4", "108.4", "108.4", "107.5", "113.7", "(5)", "108.8", "108.8", "108.8", "108.8", "107.7", "113.1", "(5)", "C18—C17—C16", "C18—C17—H17A", "C16—C17—H17A", "C19—C18—C17", "C19—C18—H18A", "C17—C18—H18A", "C18—C19—C20", "C18—C19—H19A", "C20—C19—H19A", "C19—C20—C21", "C19—C20—C14", "C21—C20—C14", "C22—C21—C20", "C22—C21—H21A", "C20—C21—H21A", "C13—C22—C21", "C13—C22—H22A", "C21—C22—H22A", "O43—Cl—O44", "O43—Cl—O41", "O44—Cl—O41", "O43—Cl—O41A", "O44—Cl—O41A", "O41—Cl—O41A", "O43—Cl—O42", "O44—Cl—O42", "O41—Cl—O42", "O41A—Cl—O42", "O43—Cl—O42A", "O44—Cl—O42A", "O41—Cl—O42A", "O41A—Cl—O42A", "O42—Cl—O42A", "O43—Cl—O44A", "O44—Cl—O44A", "O41—Cl—O44A", "O41A—Cl—O44A", "O42—Cl—O44A", "O42A—Cl—O44A", "O43—Cl—O43A", "O44—Cl—O43A", "O41—Cl—O43A", "O41A—Cl—O43A", "O42—Cl—O43A", "O42A—Cl—O43A", "O44A—Cl—O43A", "Cl—O43—O44", "Cl—O44—O43", "supplementary", "materials", "128.6", "(5)", "115.7", "115.7", "129.3", "(5)", "115.4", "115.4", "129.2", "(5)", "115.4", "115.4", "126.5", "(5)", "128.7", "(5)", "104.8", "(4)", "109.2", "(5)", "125.4", "125.4", "110.4", "(5)", "124.8", "124.8", "68.0", "(13)", "124.5", "(12)", "115.5", "(7)", "119.0", "(15)", "133.9", "(10)", "19.9", "(9)", "93.4", "(11)", "116.7", "(7)", "123.9", "(8)", "108.6", "(11)", "120.1", "(11)", "129.2", "(7)", "100.0", "(8)", "89.0", "(11)", "27.3", "(6)", "116.3", "(14)", "48.9", "(6)", "93.2", "(8)", "111.1", "(11)", "105.8", "(7)", "96.5", "(7)", "42.8", "(11)", "106.4", "(8)", "91.3", "(8)", "78.9", "(11)", "92.7", "(7)", "107.9", "(7)", "154.0", "(8)", "57.3", "(11)", "54.7", "(10)", "sup-7" ]

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[ "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "[(1-Azulenyl)methanethiolato-jS]-", "(1,4,8,12-tetraazacyclopentadecane-", "4", "j", "N)zinc(II)", "perchlorate", "Helmar", "Go¨rls,a", "Johannes", "Notnib", "and", "Ernst", "Andersb*", "aInstitut", "fu¨", "r", "Anorganische", "und", "Analytische", "Chemie,", "Friedrich-Schiller-Universita¨t", "Jena,", "Lessingstrasse", "8,", "07743", "Jena,", "Germany,", "and", "bInstitut", "fu¨", "r", "Organische", "Chemie", "und", "Makromolekulare", "Chemie,", "Friedrich-Schiller-Universita¨t", "Jena,", "Humboldtstrasse", "10,", "07743", "Jena,", "Germany", "Correspondence", "e-mail:", "goerls@xa.nlwl.uni-jena.de", "Received", "12", "September", "2007;", "accepted", "27", "September", "2007", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "183", "K;", "mean", "(C–C)", "=", "0.008", "A˚;", "disorder", "in", "solvent", "or", "counterion;", "R", "factor", "=", "0.049;", "wR", "factor", "=", "0.138;", "data-to-", "parameter", "ratio", "=", "19.9.", "In", "the", "title", "compound,", "[Zn(C11H26N4)(C11H9S)]ClO4,", "the", "ZnII", "atom", "is", "five-coordinated", "by", "four", "N", "atoms", "from", "a", "neutral", "1,4,8,12-tetraazacyclopentadecane", "aza-macrocycle", "molecule,", "and", "one", "S", "atom", "from", "an", "azulenylmethanethiolate", "ligand.", "Only", "monomers", "are", "found", "in", "the", "crystal.", "The", "coordination", "geometry", "can", "be", "described", "as", "trigonal", "bipyramidal,", "with", "the", "thiolate", "group", "in", "an", "equatorial", "position.", "The", "Zn—N", "and", "Zn—", "S", "distances", "are", "in", "the", "usual", "ranges", "for", "this", "type", "of", "complex.", "Related", "literature", "For", "related", "literature,", "see:", "Notni,", "Go¨", "rls", "et", "al.", "(2006);", "Notni,", "Schenk", "et", "al.", "(2006);", "Notni", "et", "al.", "(2007);", "Salter", "et", "al.", "(2005);", "Schenk", "et", "al.", "(2006).", "Experimental", "Crystal", "data", "[Zn(C11H26N4)(C11H9S)]ClO4", "Mr", "=", "552.42", "Orthorhombic,", "P212121", "a", "=", "8.0795", "(1)", "A˚", "metal-organic", "compounds", "b", "=", "13.7163", "(3)", "A˚", "c", "=", "23.0913", "(5)", "A˚", "V", "=", "2559.00", "(8)", "A˚3", "Z", "=", "4", "Data", "collection", "Nonius", "KappaCCD", "diffractometer", "Absorption", "correction:", "none", "18270", "measured", "reflections", "Refinement", "R[F", "2", ">", "2", "(F", "2)]", "=", "0.049", "wR(F", "2)", "=", "0.138", "S", "=", "1.04", "5858", "reflections", "295", "parameters", "H-atom", "parameters", "constrained", "Table", "1", "Selected", "geometric", "parameters", "(", "A˚,", ").", "Mo", "K", "radiation", "=", "1.18", "mm", "1", "T", "=", "183", "(2)", "K", "0.06", "0.06", "0.05", "mm", "5858", "independent", "reflections", "4978", "reflections", "with", "I", ">", "2", "(I)", "Rint", "=", "0.060", "max", "=", "0.73", "e", "A˚", "3", "min", "=", "0.65", "e", "A˚", "3", "Absolute", "structure:", "Flack", "(1983),", "2541", "Friedel", "pairs", "Flack", "parameter:", "0.002", "(16)", "Zn—N4", "Zn—N2", "Zn—N3", "N4—Zn—N2", "N4—Zn—N3", "N2—Zn—N3", "N4—Zn—N1", "N2—Zn—N1", "2.134", "(4)", "2.139", "(4)", "2.235", "(3)", "130.42", "(16)", "86.95", "(15)", "85.81", "(17)", "91.17", "(15)", "80.05", "(17)", "Zn—N1", "Zn—S", "N3—Zn—N1", "N4—Zn—S", "N2—Zn—S", "N3—Zn—S", "N1—Zn—S", "2.272", "(4)", "2.2804", "(10)", "159.70", "(15)", "118.88", "(11)", "110.70", "(12)", "99.13", "(10)", "99.46", "(11)", "Data", "collection:", "COLLECT", "(Nonius,", "1998);", "cell", "refinement:", "DENZO", "(Otwinowski", "&", "Minor,", "1997);", "data", "reduction:", "DENZO;", "program(s)", "used", "to", "solve", "structure:", "SHELXS97", "(Sheldrick,", "1997);", "program(s)", "used", "to", "refine", "structure:", "SHELXL97", "(Sheldrick,", "1997);", "molecular", "graphics:", "SHELXTL", "(Siemens,", "1990);", "software", "used", "to", "prepare", "material", "for", "publication:", "SHELXL97.", "The", "authors", "gratefully", "acknowledge", "financial", "support", "from", "the", "Deutsche", "Forschungsgemeinschaft,", "SFB", "436", "‘Metal", "Mediated", "Reactions", "Modelled", "after", "Nature’.", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "HY2083).", "References", "Flack,", "H.", "D.", "(1983).", "Acta", "Cryst.", "A39,", "876–881.", "Nonius", "(1998).", "COLLECT.", "Nonius", "BV,", "Delft,", "The", "Netherlands.", "Notni,", "J.,", "Go¨", "rls,", "H.", "&", "Anders,", "E.", "(2006).", "Eur.", "J.", "Inorg.", "Chem.", "pp.", "1444–1455.", "Notni,", "J.,", "Gu¨", "nther,", "W.", "&", "Anders,", "E.", "(2007).", "Eur.", "J.", "Inorg.", "Chem.", "pp.", "985–993.", "Notni,", "J.,", "Schenk,", "S.,", "Roth,", "A.,", "Plass,", "W.,", "Go¨", "rls,", "H.,", "Uhlemann,", "U.,", "Walter,", "A.,", "Schmitt,", "M.,", "Popp,", "J.,", "Chatzipapadopoulos,", "S.,", "Emmler,", "T.,", "Breitzke,", "H.,", "Leppert,", "J.,", "Buntkowsky,", "G.,", "Kempe,", "K.", "&", "Anders,", "E.", "(2006).", "Eur.", "J.", "Inorg.", "Chem.", "pp.", "2783–2791.", "Otwinowski,", "Z.", "&", "Minor,", "W.", "(1997).", "Methods", "in", "Enzymology,", "Vol.", "276,", "Macromolecular", "Crystallography,", "Part", "A,", "edited", "by", "C.", "W.", "Carter", "Jr", "&", "R.", "M.", "Sweet,", "pp.", "307–326.", "New", "York:", "Academic", "Press.", "Salter,", "M.", "H.,", "Reibenspiess,", "J.", "H.", "&", "Jones,", "S.", "B.", "(2005).", "Inorg.", "Chem.", "44,", "2791–", "2797.", "Schenk,", "S.,", "Notni,", "J.,", "Ko¨", "hn,", "U.,", "Wermann,", "K.", "&", "Anders,", "E.", "(2006).", "Dalton", "Trans.", "pp.", "4191–4206.", "Sheldrick,", "G.", "M.", "(1997).", "SHELXS97", "and", "SHELXL97.", "University", "of", "Go¨", "ttingen,", "Germany.", "Siemens", "(1990).", "SHELXTL.", "Version", "4.2.", "Siemens", "Analytical", "X-ray", "Instru-", "ments", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Acta", "Cryst.", "(2008).", "E64,", "m203", "doi:10.1107/S1600536807047514", "#", "2008", "International", "Union", "of", "Crystallography", "m203" ]

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[ "supplementary", "materials", "Acta", "Cryst.", "(2008).", "E64,", "m203", "[", "doi:10.1107/S1600536807047514", "]", "[(1-Azulenyl)methanethiolato-", "S](1,4,8,12-tetraazacyclopentadecane-", "4N)zinc(II)", "perchlorate", "H.", "Görls,", "J.", "Notni", "and", "E.", "Anders", "Comment", "The", "title", "compound", "belongs", "to", "a", "series", "of", "zinc", "thiolate", "complexes", "with", "azamacrocyclic", "ligands", "(Notni,", "Görls", "et", "al.,", "2006),", "which", "are", "potent", "model", "systems", "for", "a", "number", "of", "zinc", "enzymes", "(Schenk", "et", "al.,", "2006).", "These", "compounds", "possess", "nucleophilic", "p-methylthiolate", "or", "phenylmethylthiolate", "residues,", "the", "nucleophilicity", "of", "which", "is", "influenced", "by", "the", "nature", "of", "the", "macrocyclic", "ligand", "(Notni,", "Schenk", "et", "al.,", "2006;", "Notni", "et", "al.,", "2007).", "In", "order", "to", "gain", "insight", "into", "the", "electronic", "properties", "of", "the", "sulfur", "atom,", "azulenylmethyl", "derivatives", "were", "believed", "to", "allow", "a", "qualitative", "estimation", "of", "electron", "density", "at", "the", "thiolate", "sulfur", "employing", "VIS", "spectroscopy.", "However,", "the", "project", "failed", "since", "most", "of", "the", "desired", "complexes", "were", "elusive", "due", "to", "degradation", "processes", "during", "synthesis.", "In", "crystalline", "form,", "the", "title", "compound", "is", "air-stable", "for", "several", "months.", "The", "crystal", "structure", "of", "the", "title", "compound", "contains", "a", "monovalent", "zinc(II)", "complex", "cation", "and", "a", "discrete", "perchlorate", "anion", "as", "shown", "in", "Fig.", "1.", "Within", "the", "cation,", "the", "ZnII", "atom", "is", "coordinated", "by", "four", "N", "atoms", "and", "one", "S", "atom.", "Whether", "the", "coordination", "polyhedron", "can", "be", "assigned", "to", "tetragonal-pyramidal", "or", "trigonal-bipyramidal", "type", "is", "a", "question,", "which", "has", "been", "discussed", "in", "detail", "before", "(Notni,", "Görls", "et", "al.,", "2006).", "Following", "the", "argumentation", "given", "therein,", "we", "consider", "the", "title", "structure", "being", "trigonal-bipyramidal", "since", "pairs", "of", "opposing", "short", "Zn—N", "bond", "lengths", "[2.134", "(4)", "and", "2.139", "(4)", "Å]", "as", "well", "as", "long", "Zn—N", "bond", "lengths", "[2.235", "(3)", "and", "2.272", "(4)", "Å]", "are", "found.", "This", "is", "the", "largest", "difference", "between", "short", "and", "long", "Zn—N", "bond", "distances", "found", "for", "this", "type", "of", "zinc", "complexes", "(Notni,", "Görls", "et", "al.,", "2006;", "Salter", "et", "al.,", "2005).", "The", "pair", "of", "long", "N—Zn—N", "bonds", "is", "considered", "the", "axis", "of", "the", "trigonal", "bipyramid,", "the", "thiolate", "group", "thus", "being", "found", "in", "the", "equatorial", "position.", "The", "Zn—S", "bond", "length", "of", "2.280", "(1)Å", "is", "within", "the", "usual", "range", "for", "this", "kind", "of", "compounds", "(2.27–2.32", "Å).", "The", "N", "atoms", "in", "these", "complexes", "are", "chiral", "in", "nature", "and", "the", "absolute", "configuration", "could", "be", "determined.", "In", "analogy", "to", "similar", "zinc–thiolate", "complexes", "of", "1,4,8,12-tetraazacyclopentadecane,", "the", "N-bound", "H", "atoms", "are", "found", "in", "(+", "–", "–", "–)", "positions", "('+'", "denotes", "the", "H", "atom", "being", "positioned", "at", "the", "thiolate", "side", "of", "the", "macrocycle", "and", "'–'", "at", "the", "opposite", "side).", "Experimental", "The", "title", "compound", "was", "prepared", "according", "to", "the", "published", "procedure", "(Notni,", "Görls", "et", "al.,", "2006).", "A", "solution", "of", "zinc", "perchlorate", "hexahydrate", "(0.750", "g,", "2", "mmol)", "and", "1,4,8,12,tetraazacyclopentadecane", "(0.430", "g,", "2", "mmol)", "in", "methanol", "(20", "ml)", "was", "heated", "for", "15", "min.", "Then", "a", "solution", "of", "potassium", "hydroxide", "(0.112", "g,", "2", "mmol)", "and", "1-azulenylmethylthiol", "(0.350", "g,", "2", "mmol)", "in", "methanol", "(5", "ml)", "was", "added", "dropwise,", "whereupon", "a", "fine-crystalline", "precipitate", "of", "potassium", "perchlorate", "was", "obtained.", "This", "was", "filtered", "off,", "and", "from", "the", "remaining", "deep-blue", "solution,", "blue", "needle", "crystals", "of", "the", "title", "compound", "precipitated", "after", "5", "min", "which", "were", "collected", "on", "a", "filter", "funnel", "and", "dried", "in", "vacuum.", "Yield", "66%", "(0.731", "g).", "m.", "p.", "473.5–475.5", "K.", "Analysis,", "calculated", "for", "C22H35ClN4O4SZn:", "C", "47.83,", "H", "6.39,", "N", "10.14,", "S", "5.80,", "Cl", "6.42%;", "Found:", "C", "47.81,", "H", "6.42,", "N", "9.94,", "S", "5.70,", "Cl", "6.49%.", "sup-1" ]

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[ "organic", "compounds", "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "3-Amino-N0-(2-oxoindolin-3-ylidene)-", "benzohydrazide", "Rifat", "Ara", "Jamal,a*", "Uzma", "Ashiq,a", "Sammer", "Yousufb", "and", "Qurrat", "ul", "Aina", "aDepartment", "of", "Chemistry,", "University", "of", "Karachi,", "Karachi", "75270,", "Pakistan,", "and", "bH.E.J.", "Research", "Institute", "of", "Chemistry,", "International", "Center", "for", "Chemical", "and", "Biological", "Sciences,", "University", "of", "Karachi,", "Karachi", "75270,", "Pakistan", "Correspondence", "e-mail:", "rifat_jamal@yahoo.com", "Received", "15", "July", "2011;", "accepted", "19", "July", "2011", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "273", "K;", "mean", "(C–C)", "=", "0.003", "A˚;", "R", "factor", "=", "0.052;", "wR", "factor", "=", "0.122;", "data-to-parameter", "ratio", "=", "12.6.", "The", "title", "compound,", "C15H12N4O2,", "contains", 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"PLATON", "(Spek,", "2009).", "The", "authors", "are", "thankful", "to", "the", "Higher", "Education", "Commission", "(HEC)", "Pakistan", "for", "financial", "support", "under", "the", "National", "Research", "Grants", "Program", "for", "Universities", "(grant", "No.", "20–1862/R&D/10).", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "PV2431).", "References", "Ashiq,", "U.,", "Ara,", "R.,", "Mahroof-Tahir,", "M.,", "Maqsood,", "Z.", "T.,", "Khan,", "K.", "M.,", "Khan,", "S.", "N.,", "Siddiqui,", "H.", "&", "Choudhary,", "M.", "I.", "(2008).", "Chem.", "Biodivers.", "5,", "82–92.", "Bai,", "Z.-C.,", "Li,", "H.,", "Liu,", "Y.", "&", "Jing,", "Z.-L.", "(2006).", "Acta", "Cryst.", "E62,", "o2295–o2296.", "Bruker", "(2000).", "SADABS,", "SMART", "and", "SAINT.", "Bruker", "AXS", "Inc.,", "Madison,", "Wisconsin,", "USA.", "Maqsood,", "Z.", "T.,", "Khan,", "K.", "M.,", "Ashiq,", "U.,", "Ara,", "R.,", "Chohan,", "Z.", "H.,", "Mahroof-", "Tahir,", "M.", "&", "Supuran,", "C.", "T.", "(2006).", "J.", "Enz.", "Inhib.", "Med.", "Chem.", "21,", "37–42.", "Nardelli,", "M.", "(1995).", "J.", "Appl.", "Cryst.", "28,", "659.", "Sarangapani,", "M.", "&", "Reddy,", "V.", "M.", "(1994).", "Indian", "J.", "Pharm.", "Sci.", "56,", "174–177.", "Sheldrick,", "G.", "M.", "(2008).", "Acta", "Cryst.", "A64,", "112–122.", "Spek,", "A.", "L.", "(2009).", "Acta", "Cryst.", "D65,", "148–155.", "Yang,", "J.-G.", "&", "Pan,", "F.-Y.", "(2004).", "Acta", "Cryst.", "E60,", "o2009–o2010.", "o2166", "Jamal", "et", "al.", "doi:10.1107/S1600536811029242", "Acta", "Cryst.", "(2011).", "E67,", "o2166" ]

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[ "supplementary", "materials", "Acta", "Cryst.", "(2011).", "E67,", "o2166", "[", "doi:10.1107/S1600536811029242", "]", "3-Amino-N'-(2-oxoindolin-3-ylidene)benzohydrazide", "R.", "A.", "Jamal,", "U.", "Ashiq,", "S.", "Yousuf", "and", "Q.", "ul", "Ain", "Comment", "Compounds", "containing", "hydrazide", "moiety", "have", "been", "revealed", "to", "exhibit", "a", "wide", "variety", "of", "interesting", "biological", "properties", "(Ashiq", "et", "al.", "2008;", "Maqsood", "et", "al.", "2006).", "In", "a", "quest", "to", "expand", "and", "further", "explore", "the", "biological", "significance", "of", "hydrazides,", "we", "have", "undertken", "a", "task", "to", "synthesize", "new", "Schiff", "bases", "of", "isatin", "with", "hydrazides.", "Isatins", "are", "very", "important", "compounds", "due", "to", "their", "antifungal", "properties", "(Sarangapani", "&", "Reddy,", "1994).", "In", "this", "article", "we", "report", "the", "synthesis", "and", "crystal", "structure", "of", "the", "title", "compound.", "The", "title", "molecule", "(Fig.", "1)", "consists", "of", "substituted", "benzohydrazide", "and", "indole", "rings", "linked", "by", "C═N", "bond.", "The", "dihedral", "angle", "between", "the", "two", "substituted", "benzene", "(C10—C15)", "and", "indole", "ring", "(N1/C1—C8)", "is", "11.38", "(10)°.", "The", "bond", "lengths", "and", "angles", "are", "in", "normal", "range", "as", "in", "other", "structurally", "related", "compounds", "(Bai", "et", "al.", "2006;", "Yang", "&", "Pan,", "2004).", "The", "geo-", "metry", "of", "the", "molecule", "is", "stabilized", "by", "N3—H3A···O1", "intramolecular", "hydrogen", "bond", "resulting", "in", "a", "six", "membered", "ring.", "In", "the", "crystal", "structure,", "the", "molecules", "are", "linked", "to", "form", "two-dimensional", "sheets", "via", "N1—H1A···O2,", "N4—H4C···N2", "and", "C12—H12A···O1", "intermolecular", "hydrogen", "bonds", "(Tab.", "1", "&", "Fig.", "2).", "Experimental", "Refinement", "Figures", "To", "a", "solution", "of", "2,3-indolinedione", "(10", "mmol,", "1.47", "g)", "in", "15", "ml", "of", "ethanol", "with", "a", "few", "drops", "of", "glacial", "acetic", "acid", "and", "3-", "aminobenzohydrazide", "(10", "mmol,", "1.51", "g)", "in", "15", "ml", "ethanol", "were", "added.", "The", "mixture", "was", "refluxed", "for", "2", "h", "and", "a", "solid", "was", "obtained", "upon", "removal", "of", "the", "solvent", "by", "rotary", "evaporation.", "The", "resulting", "solid", "was", "washed", "with", "ethanol", "to", "afford", "the", "title", "compound", "(yield", "75%).", "The", "crystals", "of", "the", "title", "compound", "suitable", "for", "XRD", "analysis", "were", "grown", "from", "a", "mixture", "of", "ethanol", "and", "methanol", "(1:1)", "by", "slow", "evaporation", "at", "room", "temperature.", "H", "atoms", "on", "the", "C", "atoms", "and", "N1", "and", "N3", "were", "positioned", "geomatrically", "with", "C–H", "=", "0.93", "and", "N–H", "=", "0.86", "Å", "and", "constrained", "to", "ride", "on", "their", "parent", "atoms", "with", "Uiso(H)", "=", "1.2Ueq(C/N).", "The", "H", "atoms", "on", "N4", "were", "located", "from", "a", "difference", "Fourier", "map", "and", "refined", "isotropically.", "Fig.", "1.", "The", "molecular", "structure", "of", "the", "title", "molecule", "with", "displacement", "ellipsoids", "drawn", "at", "50%", "probability", "level.", "The", "dashed", "lines", "indicate", "intramolecular", "hydrogen", "bond.", "sup-1" ]

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[ "supplementary", "materials", "C9—N4—O2", "N4—O2—H2OA", "N1—C1—C2", "N1—C1—C6", "C2—C1—C6", "C3—C2—C1", "C3—C2—H2", "C1—C2—H2", "C4—C3—C2", "C4—C3—H3", "C2—C3—H3", "C3—C4—C5", "C3—C4—H4", "C5—C4—H4", "N1—C5—C4", "N1—C5—H5", "C4—C5—H5", "C6—N2—N3—C8", "C5—N1—C1—C2", "C5—N1—C1—C6", "N1—C1—C2—C3", "C6—C1—C2—C3", "C1—C2—C3—C4", "C2—C3—C4—C5", "C1—N1—C5—C4", "C3—C4—C5—N1", "N3—N2—C6—C1", "N3—N2—C6—C7", "N1—C1—C6—N2", "Hydrogen-bond", "geometry", "(Å,", "°)", "D—H···A", "O2—H2OA···O1i", "N3—H3NA···N4", "Symmetry", "codes:", "(i)", "x+1,", "−y+1,", "z+1/2.", "111.7", "(3)", "97", "(3)", "121.7", "(4)", "115.9", "(3)", "122.4", "(4)", "119.4", "(5)", "120.3", "120.3", "119.3", "(5)", "120.3", "120.3", "118.1", "(4)", "121.0", "121.0", "124.2", "(5)", "117.9", "117.9", "−175.2", "(3)", "−0.3", "(6)", "−179.7", "(4)", "−0.9", "(7)", "178.5", "(4)", "1.3", "(8)", "−0.7", "(8)", "0.9", "(8)", "−0.5", "(9)", "−179.7", "(3)", "−0.8", "(5)", "179.1", "(3)", "H7A—C7—H7B", "C6—C7—H7C", "H7A—C7—H7C", "H7B—C7—H7C", "O1—C8—N3", "O1—C8—C9", "N3—C8—C9", "N4—C9—C10", "N4—C9—C8", "C10—C9—C8", "C9—C10—H10A", "C9—C10—H10B", "H10A—C10—H10B", "C9—C10—H10C", "H10A—C10—H10C", "H10B—C10—H10C", "C2—C1—C6—N2", "N1—C1—C6—C7", "C2—C1—C6—C7", "N2—N3—C8—O1", "N2—N3—C8—C9", "O2—N4—C9—C10", "O2—N4—C9—C8", "O1—C8—C9—N4", "N3—C8—C9—N4", "O1—C8—C9—C10", "N3—C8—C9—C10", "109.5", "109.5", "109.5", "109.5", "123.3", "(4)", "120.0", "(3)", "116.7", "(3)", "125.5", "(4)", "115.0", "(3)", "119.5", "(3)", "109.5", "109.5", "109.5", "109.5", "109.5", "109.5", "−0.3", "(6)", "0.2", "(5)", "−179.2", "(4)", "−0.1", "(6)", "179.6", "(3)", "0.7", "(6)", "179.1", "(3)", "−164.0", "(4)", "16.3", "(5)", "14.5", "(6)", "−165.2", "(4)", "D—H", "0.84", "(5)", "0.87", "(4)", "H···A", "1.88", "(5)", "2.30", "(4)", "D···A", "2.709", "(4)", "2.640", "(4)", "D—H···A", "170", "(5)", "104", "(3)", "sup-5" ]

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[ "organic", "compounds", "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "2-Hydroxyimino-N0-[1-(2-pyridyl)ethyl-", "idene]propanohydrazide", "Yurii", "S.", "Moroz,a*", "Irina", "S.", "Konovalova,b", "Turganbay", "S.", "Iskenderov,a", "Svetlana", "V.", "Pavlovaa", "and", "Oleg", "V.", "Shishkinb", "aNational", "Taras", "Shevchenko", "University,", "Department", "of", "Chemistry,", "Volodymyrska", "Str.", "64,", "01033", "Kyiv,", "Ukraine,", "and", "bSCT", "‘Institute", "for", "Syngle", "Crystals’,", "National", "Acadamy", "of", "Science", "of", "Ukraine,", "Lenina", "Ave.", "60,", "61001", "Kharkiv,", "Ukraine", "Correspondence", "e-mail:", "ysmoroz@yahoo.com", "Received", "3", "August", "2009;", "accepted", "21", "August", "2009", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "293", "K;", "mean", "(C–C)", "=", "0.006", "A˚;", "R", "factor", "=", "0.046;", "wR", "factor", "=", "0.097;", "data-to-parameter", "ratio", "=", "6.2.", "The", "title", "compound,", "C10H12N4O2,", "features", "an", "intramolecular", "N—H", "N", "hydrogen", "bond", "formed", "between", "the", "imine", "NH", "and", "oxime", "N", "atoms.", "The", "oxime", "group", "and", "the", "amide", "C", "O", "bond", "are", "anti", "to", "each", "other.", "In", "the", "crystal,", "molecules", "are", "connected", "by", "O—H", "O", "hydrogen", "bonds", "into", "supramolecular", "zigzag", "chains", "along", "the", "c", "axis.", "Related", "literature", "For", "oxime", "and", "pyridine", "derivatives,", "see:", "Sliva", "et", "al.", "(1997b);", "Mokhir", "et", "al.", "(2002);", "Kra¨", "mer", "et", "al.", "(2002);", "Kovbasyuk", "et", "al.", "(2004).", "For", "2-hydroxyiminopropanamide", "and", "amide", "deriva-", "tives", "of", "2-hydroxyiminopropanoic", "acid,", "see:", "Onindo", "et", "al.", "(1995);", "Duda", "et", "al.", "(1997);", "Sliva", "et", "al.", "(1997a).", "For", "the", "preparation", "and", "characterization", "of", "3d-metal", "complexes", "with", "2-hydroxyimino-N0-[1-(2-pyridyl)ethylidene]propanohydra-", "zone,", "see:", "Moroz", "et", "al.", "(2008a,b).", "For", "typical", "bond", "lengths,", "see:", "Bu¨", "rgi", "&", "Dunitz", "(1994).", "Experimental", "Crystal", "data", "C10H12N4O2", "Mr", "=", "220.24", "Monoclinic,", "Cc", "a", "=", "4.4498", "(11)", "A˚", "b", "=", "22.833", "(7)", "A˚", "c", "=", "10.955", "(3)", "A˚", "=", "97.47", "(2)", "o2242", "Moroz", "et", "al.", "V", "=", "1103.7", "(5)", "A˚3", "Z", "=", "4", "Mo", "K", "radiation", "=", "0.10", "mm", "1", "T", "=", "293", "K", "0.15", "0.10", "0.05", "mm", "Data", "collection", "Oxford", "Diffraction", "KM-4/Xcalibur", "diffractometer", "with", "a", "Sapphire3", "detector", "Absorption", "correction:", "multi-scan", "(CrysAlis", "CCD;", "Oxford", "Refinement", "R[F", "2", ">", "2", "(F", "2)]", "=", "0.046", "wR(F", "2)", "=", "0.097", "S", "=", "1.10", "958", "reflections", "155", "parameters", "2", "restraints", "Table", "1", "Hydrogen-bond", "geometry", "(A˚", ",", ").", "D—H", "A", "O2—H2OA", "N3—H3NA", "O1i", "N4", "D—H", "0.84", "(5)", "0.87", "(4)", "Symmetry", "code:", "(i)", "x", "þ", "1;", "y", "þ", "1;", "z", "þ", "12.", "Diffraction,", "2006)", "Tmin", "=", "0.986,", "Tmax", "=", "0.995", "3899", "measured", "reflections", "958", "independent", "reflections", "793", "reflections", "with", "I", ">", "2", "(I)", "Rint", "=", "0.059", "H", "atoms", "treated", "by", "a", "mixture", "of", "independent", "and", "constrained", "refinement", "max", "=", "0.13", "e", "A˚", "3", "min", "=", "0.16", "e", "A˚", "3", "H", "A", "1.88", "(5)", "2.30", "(4)", "D", "A", "2.709", "(4)", "2.640", "(4)", "D—H", "A", "170", "(5)", "104", "(3)", "Data", "collection:", "CrysAlis", "CCD", "(Oxford", "Diffraction,", "2006);", "cell", "refinement:", "CrysAlis", "RED", "(Oxford", "Diffraction,", "2006);", "data", "reduc-", "tion:", "CrysAlis", "RED;", "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).", "The", "authors", "thank", "the", "Ministry", "of", "Education", "and", "Science", "of", "Ukraine", "for", "financial", "support", "(grant", "No.", "F28/241–2009).", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "TK2523).", "References", "Bu¨", "rgi,", "H.-D.", "&", "Dunitz,", "J.", "D.", "(1994).", "Structure", "Correlation,", "Vol.", "2.,", "Weinhiem:", "VCH.", "Duda,", "A.", "M.,", "Karaczyn,", "A.,", "Kozłowski,", "H.,", "Fritsky,", "I.", "O.,", "Głowiak,", "T.,", "Prisyazhnaya,", "E.", "V.,", "Sliva,", "T.", "Yu.", "&", "S´", "wia˛", "tek-Kozłowska,", "J.", "(1997).", "J.", "Chem.", "Soc.", "Dalton", "Trans.", "pp.", "3853–3859.", "Farrugia,", "L.", "J.", "(1997).", "J.", "Appl.", "Cryst.", "30,", "565.", "Farrugia,", "L.", "J.", "(1999).", "J.", "Appl.", "Cryst.", "32,", "837–838.", "Kovbasyuk,", "L.,", "Pritzkow,", "H.,", "Kr", "a¨mer,", "R.", "&", "Fritsky,", "I.", "O.", "(2004).", "Chem.", "Commun.", "pp.", "880–881.", "Kr", "a¨mer,", "R.,", "Fritsky,", "I.", "O.,", "Pritzkow,", "H.", "&", "Kovbasyuk,", "L.", "A.", "(2002).", "J.", "Chem.", "Soc.", "Dalton", "Trans.", "pp.", "1307–1314.", "Mokhir,", "A.", "A.,", "Gumienna-Kontecka,", "E.,", "S´", "wia˛", "tek-Kozłowska,", "J.,", "Petkova,", "E.", "G.,", "Fritsky,", "I.", "O.,", "Jerzykiewicz,", "L.,", "Kapshuk,", "A.", "A.", "&", "Sliva,", "T.", "Yu.", "(2002).", "Inorg.", "Chim.", "Acta,", "329,", "113–121.", "Moroz,", "Yu.", "S.,", "Kulon,", "K.,", "Haukka,", "M.,", "Gumienna-Kontecka,", "E.,", "Kozłowski,", "H.,", "Meyer,", "F.", "&", "Fritsky,", "I.", "O.", "(2008a).", "Inorg.", "Chem.", "47,", "5656–5665.", "Moroz,", "Y.", "S.,", "Sliva,", "T.", "Yu.,", "Kulon,", "K.,", "Kozłowski,", "H.", "&", "Fritsky,", "I.", "O.", "(2008b).", "Acta", "Cryst.", "E64,", "m353–m354.", "Onindo,", "C.", "O.,", "Sliva,", "T.", "Yu.,", "Kowalik-Jankowska,", "T.,", "Fritsky,", "I.", "O.,", "Buglyo,", "P.,", "Pettit,", "L.", "D.,", "Kozłowski,", "H.", "&", "Kiss,", "T.", "(1995).", "J.", "Chem.", "Soc.", "Dalton", "Trans.", "pp.", "3911–3915.", "Oxford", "Diffraction", "(2006).", "CrysAlis", "CCD", "and", "CrysAlis", "RED.", "Oxford", "Diffraction", "Ltd,", "Abingdon,", "England.", "Sheldrick,", "G.", "M.", "(2008).", "Acta", "Cryst.", "A64,", "112–122.", "Sliva,", "T.", "Yu.,", "Duda,", "A.", "M.,", "Glowiak,", "T.,", "Fritsky,", "I.", "O.,", "Amirkhanov,", "V.", "M.,", "Mokhir,", "A.", "A.", "&", "Kozłowski,", "H.", "(1997a).", "J.", "Chem.", "Soc.", "Dalton", "Trans.", "pp.", "273–276.", "Sliva,", "T.", "Yu.,", "Kowalik-Jankowska,", "T.,", "Amirkhanov,", "V.", "M.,", "Głowiak,", "T.,", "Onindo,", "C.", "O.,", "Fritsky,", "I.", "O.", "&", "Kozłowski,", "H.", "(1997b).", "J.", "Inorg.", "Biochem.", "65,", "287–294.", "doi:10.1107/S1600536809033352", "Acta", "Cryst.", "(2009).", "E65,", "o2242" ]

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

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[ "supplementary", "materials", "C1—Si1—C8", "C1—Si1—C14", "C1—Si1—C20", "C8—Si1—C14", "C8—Si1—C20", "C14—Si1—C20", "Si1—C1—C2", "C1—C2—C3", "C2—C3—C4", "C3—C4—C5", "C4—C5—C6", "C4—C5—C7", "C6—C5—C7", "C5—C6—C7i", "C5—C7—C6i", "Si1—C8—C9", "Si1—C8—C13", "C9—C8—C13", "C8—C9—C10", "C9—C10—C11", "C10—C11—C12", "C11—C12—C13", "C8—C13—C12", "Si1—C14—C15", "Si1—C14—C19", "C15—C14—C19", "C14—C15—C16", "C15—C16—C17", "C16—C17—C18", "C17—C18—C19", "C14—C19—C18", "Si1—C20—C21", "Si1—C20—C22", "Si1—C20—C23", "C21—C20—C22", "C21—C20—C23", "C22—C20—C23", "C5—C6—H6", "C7i—C6—H6", "C5—C7—H7", "C1—Si1—C8—C9", "C1—Si1—C8—C13", "C14—Si1—C8—C9", "C14—Si1—C8—C13", "C20—Si1—C8—C9", "C20—Si1—C8—C13", "C1—Si1—C14—C15", "sup-6", "106.60", "(7)", "105.89", "(6)", "106.78", "(7)", "112.19", "(7)", "112.45", "(7)", "112.38", "(7)", "177.19", "(13)", "179.29", "(17)", "177.85", "(17)", "176.80", "(17)", "119.77", "(13)", "120.55", "(14)", "119.65", "(14)", "120.29", "(14)", "120.06", "(15)", "123.17", "(12)", "120.33", "(12)", "116.50", "(14)", "121.47", "(17)", "120.49", "(18)", "119.27", "(18)", "120.65", "(19)", "121.63", "(16)", "119.58", "(12)", "123.40", "(11)", "117.02", "(14)", "121.81", "(16)", "119.88", "(16)", "119.82", "(16)", "120.17", "(17)", "121.29", "(16)", "109.25", "(12)", "110.59", "(11)", "110.02", "(11)", "109.62", "(15)", "108.87", "(14)", "108.48", "(15)", "120.00", "120.00", "120.00", "−179.84", "(13)", "0.69", "(15)", "−64.36", "(15)", "116.16", "(13)", "63.47", "(15)", "−116.00", "(13)", "−40.17", "(15)", "C6i—C7—H7", "C8—C9—H9", "C10—C9—H9", "C9—C10—H10", "C11—C10—H10", "C10—C11—H11", "C12—C11—H11", "C11—C12—H12", "C13—C12—H12", "C8—C13—H13", "C12—C13—H13", "C14—C15—H15", "C16—C15—H15", "C15—C16—H16", "C17—C16—H16", "C16—C17—H17", "C18—C17—H17", "C17—C18—H18", "C19—C18—H18", "C14—C19—H19", "C18—C19—H19", "C20—C21—H21A", "C20—C21—H21B", "C20—C21—H21C", "H21A—C21—H21B", "H21A—C21—H21C", "H21B—C21—H21C", "C20—C22—H22A", "C20—C22—H22B", "C20—C22—H22C", "H22A—C22—H22B", "H22A—C22—H22C", "H22B—C22—H22C", "C20—C23—H23A", "C20—C23—H23B", "C20—C23—H23C", "H23A—C23—H23B", "H23A—C23—H23C", "H23B—C23—H23C", "C4—C5—C6—C7i", "C7—C5—C6—C7i", "C4—C5—C7—C6i", "C6—C5—C7—C6i", "C5—C6—C7i—C5i", "Si1—C8—C9—C10", "C13—C8—C9—C10", "120.00", "119.00", "119.00", "120.00", "120.00", "120.00", "120.00", "120.00", "120.00", "119.00", "119.00", "119.00", "119.00", "120.00", "120.00", "120.00", "120.00", "120.00", "120.00", "119.00", "119.00", "109.00", "109.00", "110.00", "110.00", "109.00", "109.00", "109.00", "109.00", "109.00", "109.00", "109.00", "109.00", "109.00", "109.00", "109.00", "109.00", "109.00", "109.00", "178.71", "(14)", "0.2", "(2)", "−178.70", "(14)", "−0.2", "(2)", "−0.2", "(2)", "179.77", "(13)", "−0.7", "(2)" ]

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[ "Experimental", "Crystal", "data", "C46H42Si2", "Mr", "=", "650.98", "Monoclinic,", "P21=c", "a", "=", "8.535", "(1)", "A˚", "b", "=", "17.2060", "(14)", "A˚", "c", "=", "13.4923", "(14)", "A˚", "=", "104.064", "(9)", "Data", "collection", "Stoe", "IPDS-2", "diffractometer", "Absorption", "correction:", "multi-scan", "(MULscanABS", "in", "PLATON;", "Spek,", "2009)", "Tmin", "=", "0.919,", "Tmax", "=", "1.184", "Refinement", "R[F", "2", ">", "2", "(F", "2)]", "=", "0.044", "wR(F", "2)", "=", "0.104", "S", "=", "0.96", "4403", "reflections", "interactions", "(A˚", ",", ").", "organic", "compounds", "V", "=", "1922.0", "(3)", "A˚", "3", "Z", "=", "2", "Mo", "K", "radiation", "=", "0.12", "mm", "1", "T", "=", "173", "K", "0.45", "0.38", "0.30", "mm", "19707", "measured", "reflections", "4403", "independent", "reflections", "3260", "reflections", "with", "I", ">", "2", "(I)", "Rint", "=", "0.098", "220", "parameters", "H-atom", "parameters", "constrained", "max", "=", "0.35", "e", "A˚", "3", "min", "=", "0.29", "e", "A˚", "3", "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "1,4-Bis[4-(tert-butyldiphenylsilyl)buta-", "1,3-diynyl]benzene", "Damien", "Thevenet,a", "Reinhard", "Neiera*", "and", "Helen", "Stoeckli-", "Evansb", "aInstitute", "of", "Chemistry,", "University", "of", "Neuchaˆtel,", "rue", "Emile-Argand", "11,", "2009", "Neuchaˆtel,", "Switzerland,", "and", "bInstitute", "of", "Physics,", "University", "of", "Neuchaˆtel,", "rue", "Emile-", "Argand", "11,", "2009", "Neuchaˆtel,", "Switzerland", "Correspondence", "e-mail:", "reinhard.neier@unine.ch", "Received", "20", "January", "2010;", "accepted", "28", "January", "2010", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "173", "K;", "mean", "(C–C)", "=", "0.002", "A˚;", "R", "factor", "=", "0.044;", "wR", "factor", "=", "0.104;", "data-to-parameter", "ratio", "=", "20.0.", "The", "title", "centrosymmetric", "molecule,", "C46H42Si2,", "is", "composed", "of", "a", "central", "benzene", "ring", "with", "buta-1,3-diynyl", "chains", "at", "positions", "1", "and", "4.", "These", "chains", "are", "terminated", "by", "tert-butyldiphenylsilyl", "groups,", "hence", "the", "molecule", "is", "dumbbell", "in", "shape.", "The", "molecules", "are", "connected", "via", "C—H", "interactions", "in", "the", "structure,", "so", "forming", "an", "undulating", "two-dimensional", "network", "in", "the", "bc", "plane.", "There", "is", "also", "a", "weak", "–", "interaction", "involving", "centrosymmetrically", "related", "phenyl", "rings", "with", "a", "centroid–", "centroid", "distance", "of", "3.8359", "(11)", "A˚", ".", "Related", "literature", "For", "polyynes", "and", "acetylenic", "arrays,", "see:", "Ginsburg", "et", "al.", "(1995);", "Siemsen", "et", "al.", "(2000);", "Brandsma", "(1988).", "For", "uses", "and", "other", "properties", "of", "conjugated", "carbon–carbon", "triple", "bonds,", "see:", "Swager", "(2005);", "Tobe", "&", "Wakabayashi", "(2005);", "Ho¨", "ger", "(2005);", "Zhou", "et", "al.", "(1994);", "Maruyama", "&", "Kawabata", "(1990);", "Lee", "et", "al.", "(2000).", "For", "information", "on", "the", "‘one-pot’", "tandem", "synthesis", "–", "Corey–Fuchs", "reaction/Negishi", "coupling,", "see:", "Corey", "&", "Fuchs", "(1972);", "Desai", "&", "McKelvie", "(1962);", "King", "et", "al.", "(1977).", "For", "the", "crystal", "structure", "of", "the", "trimethylsilyl", "analogue,", "see:", "Shi", "Shun", "et", "al.", "(2003).", "For", "the", "synthesis", "and", "crystal", "structure", "of", "related", "compounds,", "see:", "Chalifoux", "et", "al.", "(2009);", "Kim", "(2009);", "West", "et", "al.", "(2008).", "For", "a", "description", "of", "the", "Cambridge", "Structural", "Data-", "base,", "see:", "Allen", "et", "al.", "(1987).", "Acta", "Cryst.", "(2010).", "E66,", "o839–o840", "doi:10.1107/S160053681000351X", "Thevenet", "et", "al.", "o839", "Table", "1", "C—H", "D", "C6", "C7", "Cg1", "and", "Cg2", "are", "the", "centroids", "of", "the", "C8–C13", "and", "C14–C19", "rings,", "respectively.", "H", "H6", "H7", "Centroid", "Cg2i", "Cg1ii", "C—H", "0.95", "0.95", "H", "2.85", "2.95", "Cg", "D", "Cg", "D—H", "Cg", "3.7703", "(17)", "3.8516", "(18)", "164", "160", "Symmetry", "codes:", "(i)", "x;", "y", "þ", "1;", "z", "þ", "1;", "(ii)", "x;", "y", "þ", "12;", "z", "þ", "12.", "Data", "collection:", "X-AREA", "(Stoe", "&", "Cie,", "2009);", "cell", "refinement:", "X-", "AREA;", "data", "reduction:", "X-RED32", "(Stoe", "&", "Cie,", "2009);", "program(s)", "used", "to", "solve", "structure:", "SHELXS97", "(Sheldrick,", "2008);", "program(s)", "used", "to", "refine", "structure:", "SHELXL97", "(Sheldrick,", "2008);", "molecular", "graphics:", "Mercury", "(Macrae", "et", "al.,", "2006);", "software", "used", "to", "prepare", "material", "for", "publication:", "SHELXL97", "and", "PLATON", "(Spek,", "2009).", "HSE", "is", "grateful", "to", "the", "XRD", "Application", "LAB,", "Micro-", "systems", "Technology", "Division,", "Swiss", "Center", "for", "Electronics", "and", "Microtechnology,", "Neuch", "aˆtel,", "for", "access", "to", "the", "X-ray", "diffrac-", "tion", "equipment.", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "FB2180).", "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.", "Brandsma,", "L.", "(1988).", "Preparative", "Acetylenic", "Chemistry.", "Amsterdam:", "Elsevier.", "Chalifoux,", "W.", "A.,", "McDonald,", "R.,", "Ferguson,", "M.", "J.", "&", "Tykwinski,", "R.", "R.", "(2009).", "Angew.", "Chem.", "Int.", "Ed.", "48,", "7915–7919.", "Corey,", "E.", "J.", "&", "Fuchs,", "P.", "L.", "(1972).", "Tetrahedron", "Lett.", "36,", "3769–3772.", "Desai,", "N.", "B.", "&", "McKelvie,", "N.", "(1962).", "J.", "Am.", "Chem.", "Soc.", "84,", "1745–1747.", "Ginsburg,", "E.", "J.,", "Gorman,", "C.", "B.", "&", "Grubbs,", "R.", "H.", "(1995).", "Modern", "Acetylene", "Chemistry,", "edited", "by", "P.", "J.", "Stang", "&", "F.", "Diederich,", "pp.", "535–383.", "Weinheim:", "Wiley-VCH.", "Ho¨", "ger,", "S.", "(2005).", "Acetylene", "Chemistry:", "Chemistry,", "Biology,", "and", "Material", "Science,", "edited", "by", "F.", "Diederich,", "P.", "J.", "Stang", "&", "R.", "R.", "Tykwinski,", "pp.", "427–449.", "Weinheim:", "Wiley-VCH.", "Kim,", "S.", "(2009).", "Angew.", "Chem.", "Int.", "Ed.", "48,", "7740–7743." ]

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[ "supplementary", "materials", "Acta", "Cryst.", "(2010).", "E66,", "o839-o840", "[", "doi:10.1107/S160053681000351X", "]", "1,4-Bis[4-(tert-butyldiphenylsilyl)buta-1,3-diynyl]benzene", "D.", "Thevenet,", "R.", "Neier", "and", "H.", "Stoeckli-Evans", "Comment", "The", "unique", "properties", "of", "polyynes", "and", "acetylenic", "arrays", "continue", "to", "be", "of", "great", "interest", "(Ginsburg", "et", "al.,", "1995;", "Siem-", "sen", "et", "al.,", "2000;", "Brandsma,", "1988).", "Compounds", "containing", "conjugated", "carbon-carbon", "triple", "bonds", "are", "important", "building", "blocks", "because", "they", "can", "function", "as", "carbon-rich", "scaffolds", "when", "incorporated", "into", "organic", "materials", "(Swager,", "2005;", "Tobe", "&", "Wakabayashi,", "2005;", "Höger,", "2005;", "Zhou", "et", "al.,", "1994).", "Consequently,", "research", "into", "the", "synthesis", "of", "well-defined", "polyynes", "continues", "to", "expand.", "The", "efficiency", "of", "the", "energy", "and", "electron", "transfer", "processes", "in", "polyyne-bridged", "porphyrin", "systems", "(Maruyama", "&", "Kawabata,", "1990)", "and", "bis(benzocrown", "ether)s", "(Lee", "et", "al.,", "2000)", "have", "been", "examined", "for", "their", "potential", "use", "as", "molecular", "wires", "and", "chemosensors.", "The", "title", "compound", "was", "designed", "as", "a", "spacer-unit", "in", "linked", "materials", "for", "the", "creation", "of", "structured,", "discotic", "mesophases.", "It", "was", "synthesized", "from", "tert-Butyl(4,4-dibromobut-3-en-1-ynyl)diphenylsilane", "using", "a", "\"one-pot\"", "tandem", "synthesis,", "consisting", "of", "a", "Corey-Fuchs", "reaction", "(Corey", "&", "Fuchs,", "1972;", "Desai", "&", "McKelvie,", "1962)", "and", "a", "Negishi", "coupling", "reaction", "(King", "et", "al.,", "1977).", "The", "synthesis", "and", "crystal", "structure", "of", "the", "trimethylsilyl", "analogue", "has", "been", "described", "by", "(Shi", "Shun", "et", "al.,", "2003),", "and", "for", "some", "other", "related", "compounds", "by", "Chalifoux", "et", "al.,", "2009;", "Kim,", "2009;", "West", "et", "al.", "(2008).", "The", "title", "molecule", "is", "shown", "in", "Fig.", "1.", "The", "bond", "lengths", "are", "normal", "(Allen", "et", "al.,", "1987)", "and", "the", "geometrical", "parameters", "are", "similar", "to", "those", "in", "the", "centrosymmetric", "trimethylsilyl", "analogue", "mentioned", "above", "(Shi", "Shun", "et", "al.,", "2003).", "The", "title", "mo-", "lecule", "consists", "of", "a", "central", "benzene", "ring", "to", "which", "are", "attached", "buta-1,3-diynyl", "chains", "in", "positions", "1", "and", "4.", "These", "chains", "are", "terminated", "with", "tert-butyldiphenylsilyl", "groups.", "The", "molecule", "is", "essentially", "linear", "and", "shaped", "like", "a", "dumbbell.", "The", "centers", "of", "the", "benzene", "rings", "are", "situated", "on", "crystallographic", "centers", "of", "symmetry,", "therefore", "the", "molecule", "has", "symmetry", "1.", "In", "the", "crystal", "of", "the", "title", "compound", "symmetry", "related", "molecules", "are", "connected", "via", "C—H···π", "interactions,", "involving", "the", "H-atoms", "of", "the", "central", "aromatic", "ring", "and", "the", "silyl", "phenyl", "rings,", "giving", "rise", "to", "the", "formation", "of", "an", "undulating", "two-dimensional", "network", "in", "the", "bc", "plane", "(Tab.", "1", "and", "Fig.", "2).", "Centrosymmetrically", "related", "phenyl", "rings", "(C14", "-", "C19),", "are", "involved", "in", "a", "weak", "π–π", "interaction", "with", "a", "centroid-to-centroid", "distance", "[Cg1···Cg1i,", "symmetry", "code:", "(i)", "=", "1-x,", "1-y,", "1-z]", "of", "3.836", "(1)", "Å.", "Experimental", "The", "synthesis", "of", "the", "title", "compound", "was", "carried", "out", "under", "a", "nitrogen", "atmosphere.", "To", "a", "solution", "of", "tert-butyl(4,4-dibromobut-", "3-en-1-ynyl)diphenylsilane", "(2.64", "mmol", "in", "5.0", "ml", "of", "dry", "tetrahydrofuran)", "was", "added", "N-butyl", "lithium", "(3.63", "ml", "of", "1.6", "M", "in", "hexane;", "5.81", "mmol)", "at", "193", "K.", "The", "mixture", "was", "stirred", "at", "193", "K", "to", "233", "K", "for", "2", "h.", "Anhydrous", "ZnCl2", "(5.28", "mmol", "dissolved", "in", "5.0", "ml", "of", "tetrahydrofuran)", "was", "then", "added", "and", "the", "mixture", "was", "stirred", "at", "233", "K", "to", "293", "K", "for", "1", "h.", "Subsequently", "1,4-diiodoben-", "zene", "(0.88", "mmol", "dissolved", "in", "5", "ml", "of", "dimethylformamide)", "and", "Pd(dppf)Cl2", "[dppf", "=", "1,1'-bis(diphenylphosphino)ferrocene]", "(0.17", "mmol", "dissolved", "in", "5", "ml", "of", "CH2Cl2)", "were", "added", "and", "the", "mixture", "stirred", "at", "353", "K", "for", "24", "h.", "The", "reaction", "mixture", "was", "then", "filtered", "over", "Celite", "(a", "diatomaceous", "earth,", "which", "is", "a", "naturally", "occurring,", "soft,", "siliceous", "sedimentray", "rock,", "used", "for", "filtration", "purposes)", "and", "concentrated.", "The", "crude", "product", "was", "purified", "by", "column", "chromatography", "(silica", "gel,", "petroleum", "sup-1" ]

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[ "C1—Si1—C14—C19", "C8—Si1—C14—C15", "C8—Si1—C14—C19", "C20—Si1—C14—C15", "C20—Si1—C14—C19", "C1—Si1—C20—C21", "C1—Si1—C20—C22", "C1—Si1—C20—C23", "C8—Si1—C20—C21", "C8—Si1—C20—C22", "C8—Si1—C20—C23", "C14—Si1—C20—C21", "C14—Si1—C20—C22", "C14—Si1—C20—C23", "Symmetry", "codes:", "(i)", "−x,", "−y+1,", "−z+2.", "Table", "1", "C—H···π", "interactions", "(Å,", "°)", "139.24", "(14)", "−156.07", "(13)", "23.34", "(16)", "76.05", "(14)", "−104.54", "(14)", "−65.38", "(13)", "173.89", "(12)", "54.08", "(13)", "51.20", "(13)", "−69.54", "(13)", "170.66", "(11)", "178.93", "(11)", "58.20", "(13)", "−61.61", "(14)", "supplementary", "materials", "Si1—C8—C13—C12", "C9—C8—C13—C12", "C8—C9—C10—C11", "C9—C10—C11—C12", "C10—C11—C12—C13", "C11—C12—C13—C8", "Si1—C14—C15—C16", "C19—C14—C15—C16", "Si1—C14—C19—C18", "C15—C14—C19—C18", "C14—C15—C16—C17", "C15—C16—C17—C18", "C16—C17—C18—C19", "C17—C18—C19—C14", "−179.70", "(13)", "0.8", "(2)", "−0.2", "(3)", "1.1", "(3)", "−1.0", "(3)", "0.1", "(3)", "179.82", "(14)", "0.4", "(3)", "−179.71", "(14)", "−0.3", "(3)", "−0.5", "(3)", "0.5", "(3)", "−0.4", "(3)", "0.3", "(3)", "Cg1", "and", "Cg2", "are", "the", "centroids", "of", "the", "C8–C13", "and", "C14–C19", "rings,", "respectively.", "D", "H", "Centroid", "C—H", "H···Cg", "C6", "H6", "Cg2i", "0.95", "2.85", "C7", "H7", "Cg1ii", "Symmetry", "codes", "(i)", "=", "-x,", "-y+1,", "-z+1;", "(ii)", "x,", "-y+1/2,", "z+1/2.", "0.95", "2.95", "D···Cg", "3.7703", "(17)", "3.8516", "(18)", "D—H···Cg", "164", "160", "sup-7" ]

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[ "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "4-[1-(4-Hydroxy-3-methoxybenzyl)-1H-", "benzimidazol-2-yl]-2-methoxyphenol", "Zuo-an", "Xiao,*", "Tao", "Gao,", "Fa-jun", "Huang", "and", "Ting-ting", "Jiang", "School", "of", "Chemical", "Engineering", "and", "Food", "Science,", "Xiangfan", "University,", "Xiangfan", "441053,", "People’s", "Republic", "of", "China", "Correspondence", "e-mail:", "blueice8250@yahoo.com.cn", "Received", "17", "October", "2011;", "accepted", "23", "October", "2011", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "298", "K;", "mean", "(C–C)", "=", "0.002", "A˚;", "R", "factor", "=", "0.058;", "wR", "factor", "=", "0.154;", "data-to-parameter", "ratio", "=", "17.7.", "In", "the", "title", "molecule,", "C22H20N2O4,", "the", "dihedral", "angles", "between", "the", "benzimidazole", "ring", "system", "and", "the", "benzene", "rings", "are", "44.26", "(2)", "and", "82.91", "(2)", ".", 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"Cryst.", "A64,", "112–122.", "Spek,", "A.", "L.", "(2009).", "Acta", "Cryst.", "D65,", "148–155.", "Sundberg,", "R.", "J.,", "Yilmaz,", "I.", "&", "Mente,", "D.", "C.", "(1977).", "Inorg.", "Chem.", "16,", "1470–1476.", "Xi,", "Y.,", "Jiang,", "M.,", "Li,", "J.,", "Wang,", "C.,", "Yan,", "J.-F.", "&", "Zhang,", "F.-X.", "(2006).", "Acta", "Chim.", "Sin.", "64,", "1183–1188.", "Acta", "Cryst.", "(2011).", "E67,", "o3087", "doi:10.1107/S1600536811043935", "Xiao", "et", "al.", "o3087" ]

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[ "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "4-[(4-Methylanilino)methyl]benzonitrile", "Bin", "Wei", "Ordered", "Matter", "Science", "Research", "Center,", "Southeast", "University,", "Nanjing", "211189,", "People’s", "Republic", "of", "China", "Correspondence", "e-mail:", "seuwei@126.com", "Received", "21", "March", "2011;", "accepted", "30", "May", "2011", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "293", "K;", "mean", "(C–C)", "=", "0.003", "A˚;", "R", "factor", "=", "0.059;", "wR", "factor", "=", "0.146;", "data-to-parameter", "ratio", "=", "13.9.", "The", "asymmetric", "unit", "of", "the", "title", "compound,", "C15H14N2,", "contains", "two", "molecules.", "The", "amine", "NH", "group", "connects", "two", "aromatic", "systems", "with", "similar", "C—N—C", "bond", "angles", "of", "120.96", "(16)", "and", "119.75", "(16)", "for", "each", "independent", "molecule.", "In", "contrast,", "the", "dihedral", "angles", "between", "the", "benzene", "rings", "are", "significantly", "different", "for", "the", "two", "independent", "molecules,", "viz.", "69.1", "(2)", "and", "79.9", "(2)", ".", "Related", "literature", "For", "related", "literature", "on", "dielectric–ferroelectric", "materials", "(the", "title", "compound", "is", "a", "candidate", "for", "having", "good", "dielectric", "properties),", "see:", "Chen", "et", "al.", "(2010);", "Wang", "et", "al.", "(2005);", "Xiong", "et", "al.", "(2002);", "Ye", "et", "al.", "(2006);", "Zhao", "et", "al.", "(2008).", "Experimental", "Crystal", "data", "C15H14N2", "Mr", "=", "222.28", "Monoclinic,", "P21=c", "a", "=", "12.485", "(3)", "A˚", "b", "=", "9.112", "(3)", "A˚", "c", "=", "22.180", "(6)", "A˚", "=", "98.537", "(6)", "V", "=", "2495.3", "(12)", "A˚3", "Data", "collection", "Rigaku", "Mercury", "CCD", "diffractometer", "Absorption", "correction:", "multi-scan", "(CrystalClear;", "Rigaku,", "2005)", "Tmin", "=", "0.852,", "Tmax", "=", "1.000", "Refinement", "R[F", "2", ">", "2", "(F", "2)]", "=", "0.059", "wR(F", "2)", "=", "0.146", "S", "=", "1.12", "4394", "reflections", "317", "parameters", "organic", "compounds", "Z", "=", "8", "Mo", "K", "radiation", "=", "0.07", "mm", "1", "T", "=", "293", "K", "0.20", "0.20", "0.20", "mm", "21959", "measured", "reflections", "4394", "independent", "reflections", "3253", "reflections", "with", "I", ">", "2", "(I)", "Rint", "=", "0.049", "H", "atoms", "treated", "by", "a", "mixture", "of", "independent", "and", "constrained", "refinement", "max", "=", "0.13", "e", "A˚", "3", "min", "=", "0.18", "e", "A˚", "3", "Data", "collection:", "CrystalClear", "(Rigaku,", "2005);", "cell", "refinement:", "CrystalClear;", "data", "reduction:", "CrystalClear;", "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", "author", "is", "grateful", "to", "the", "starter", "fund", "of", "Southeast", "University", "for", "the", "purchase", "of", "the", "diffractometer.", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "BH2348).", "References", "Chen,", "L.-Z.,", "Huang,", "Y.,", "Xiong,", "R.-G.", "&", "Hu,", "H.-W.", "(2010).", "J.", "Mol.", "Struct.", "963,", "16–21.", "Rigaku", "(2005).", "CrystalClear.", "Rigaku", "Corporation,", "Tokyo,", "Japan.", "Sheldrick,", "G.", "M.", "(2008).", "Acta", "Cryst.", "A64,", "112–122.", "Wang,", "X.", "S.,", "Song,", "Y.", "M.", "&", "Xiong,", "R.", "G.", "(2005).", "Chin.", "J.", "Inorg.", "Chem.", "21,", "1030–", "1033.", "Xiong,", "R.-G.,", "Xue,", "X.,", "Zhao,", "H.,", "You,", "X.-Z.,", "Abrahams,", "B.", "F.", "&", "Xue,", "Z.", "(2002).", "Angew.", "Chem.", "Int.", "Ed.", "41,", "3800–3803.", "Ye,", "Q.,", "Song,", "Y.-M.,", "Wang,", "G.-X.,", "Chen,", "K.,", "Fu,", "D.-W.,", "Chan,", "P.", "W.", "H.,", "Zhu,", "J.-S.,", "Huang,", "S.", "D.", "&", "Xiong,", "R.-G.", "(2006).", "J.", "Am.", "Chem.", "Soc.", "128,", "6554–6555.", "Zhao,", "H.,", "Qu,", "Z.-R.,", "Ye,", "H.-Y.", "&", "Xiong,", "R.-G.", "(2008).", "Chem.", "Soc.", "Rev.", "37,", "84–", "100.", "Acta", "Cryst.", "(2011).", "E67,", "o1677", "doi:10.1107/S1600536811020757", "Bin", "Wei", "o1677" ]

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[ "Fig.", "2", "supplementary", "materials", "sup-9" ]

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[ "supplementary", "materials", "Acta", "Cryst.", "(2011).", "E67,", "o1677", "[", "doi:10.1107/S1600536811020757", "]", "4-[(4-Methylanilino)methyl]benzonitrile", "B.", "Wei", "Comment", "We", "are", "researching", "for", "dielectric-ferroelectric", "materials.", "Recent", "studies", "have", "revealed", "that", "small", "molecular", "compounds", "which", "have", "one", "or", "more", "amidogens", "probably", "have", "this", "kind", "of", "character", "(Chen", "et", "al.,", "2010).", "Thus,", "we", "want", "to", "find", "aromatic", "compounds", "containing", "amidogens,", "with", "the", "hope", "to", "obtain", "dielectric-ferroelectric", "properties", "(Xiong", "et", "al.,", "2002;", "Zhao", "et", "al.,", "2008).", "As", "part", "of", "our", "ongoing", "studies,", "we", "report", "here", "the", "crystal", "structure", "of", "the", "title", "compound.", "The", "dielectric", "constant", "of", "4-[(p-tolylamino)methyl]benzonitrile", "as", "a", "function", "of", "temperature", "indicates", "that", "the", "permittivity", "is", "basically", "temperature-in-", "dependent", "(Wang", "et", "al.,", "2005).", "After", "characterization", "of", "the", "dielectric", "constant,", "there", "is", "no", "dielectric", "anomaly", "observed", "(Ye", "et", "al.,", "2006).", "This", "compound", "thus", "should", "not", "be", "a", "real", "ferroelectrics", "or", "there", "may", "be", "no", "distinct", "phase", "transition", "occurring", "within", "the", "measured", "temperature", "range.", "The", "asymmetric", "unit", "of", "the", "title", "compound", "contains", "two", "independent", "molecules", "(Fig.", "1).", "The", "N", "atom", "connects", "two", "aromatic", "groups,", "with", "bond", "angles", "at", "N1", "and", "N4", "being", "120.96", "(16)", "and", "119.75", "(16)°,", "and", "the", "dihedral", "angle", "between", "two", "benzene", "rings", "being", "69.1", "(2)", "and", "79.9", "(2)°,", "respectively.", "In", "the", "crystal", "structure,", "very", "weak", "intermolecular", "interactions", "link", "molecules", "to", "form", "one-dimensional", "ladder", "propagating", "along", "the", "[010]", "direction", "(Fig.", "2).", "Experimental", "Refinement", "Figures", "The", "title", "compound", "was", "obtained", "by", "addition", "of", "6.6", "g", "of", "(E)-4-[(p-tolylimino)methyl]benzonitrile", "(30", "mmol)", "to", "a", "solution", "of", "4.5", "g", "of", "sodiumborohydride", "in", "THF,", "in", "the", "stoichiometric", "ratio", "1:4.", "After", "reacting", "for", "5", "h", "in", "an", "ice", "bath,", "the", "mixture", "was", "filtered.", "Good", "quality", "single", "crystals", "were", "obtained", "by", "slow", "evaporation", "of", "the", "filtrate", "over", "two", "days.", "2", "Amine", "H", "atoms", "H1", "and", "H4", "were", "found", "in", "a", "difference", "map", "and", "refined", "with", "free", "coordinates", "and", "Uiso(H)", "=", "0.122", "Å", ".", "C-bonded", "H", "atoms", "were", "placed", "in", "idealized", "positions", "and", "refined", "as", "riding", "to", "their", "carrier", "atoms,", "with", "C—H", "bond", "lengths", "fixed", "to", "0.96", "(methyl),", "0.97", "(methylene)", "or", "0.93", "Å", "(aromatic),", "and", "Uiso", "fixed", "at", "1.5", "or", "1.2", "times", "Ueq(carrier", "C).", "Methyl", "H", "atoms", "are", "splitted", "over", "two", "positions,", "due", "to", "free", "rotation", "about", "C2—C1", "and", "C27—C30", "bonds.", "Site", "occupancies", "for", "each", "group", "were", "refined,", "converging", "to", "0.64", "(3)/0.36", "(3)", "for", "methyl", "group", "C1", "and", "0.66", "(3)/0.34", "(3)", "for", "methyl", "group", "C30.", "Fig.", "1.", "Crystal", "structure", "of", "the", "title", "compound", "with", "displacement", "ellipsoids", "drawn", "at", "the", "30%", "probability", "level.", "sup-1" ]

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[ "supplementary", "materials", "Acta", "Cryst.", "(2010).", "E66,", "o295", "[", "doi:10.1107/S1600536810000231", "]", "6", "-Acetoxy-1", ",7", ",11", ",15", "-tetrahydroxy-7", ",20-epoxy-ent-kaur-16-ene", "F.-L.", "Yan,", "P.", "Li,", "X.-M.", "Di,", "C.", "Feng", "and", "R.-J.", "Hou", "Comment", "The", "title", "compound,", "6β-Acetoxy-1α,7β,11β,15β-tetrahydroxy-", "7α,20-epoxy-ent-kaur-16-ene,", "is", "a", "natural", "ent-kaurane", "diter-", "penoid", "isolated", "from", "the", "medicinal", "plant", "Isodon", "nervosa.", "It", "is", "widely", "distributed", "in", "China,", "and", "has", "long", "been", "used", "as", "a", "Chinese", "folk", "medicine", "in", "the", "treatment", "of", "acute", "jaundice,", "hepatitis", "and", "acute", "cholecystitis.", "We", "re-examined", "the", "leaves", "of", "Isodon", "nervosus", "collected", "in", "Henan", "province", "of", "China", "and", "obtained", "the", "ent-kaurane", "diterpenoid,", "named", "Maoyecrystal", "F", "(Yan", "et", "al.,", "2008).", "The", "compound", "has", "also", "been", "isolated", "from", "Isodon", "japonica", "and", "its", "structure", "was", "postulated", "from", "spec-", "troscopic", "methods", "(Zhang", "et", "al.,", "2003).", "Its", "X-ray", "crystallographic", "analysis", "confirms", "this", "proposed", "molecular", "structure", "(Fig.", "1).", "In", "the", "structure", "there", "is", "a", "trans", "junction", "between", "ring", "A", "(C1—C5/C10)", "and", "ring", "B", "(C5—C10);", "cis", "junctions", "are", "present", "between", "ring", "B", "and", "ring", "C", "(C8/C9/C11—C14),", "and", "ring", "C", "and", "ring", "D", "(C8/C13—C16).", "Ring", "A", "adopts", "chair", "conformation,", "with", "an", "average", "torsion", "angles", "of", "53.99", "(19)", "°.", "Rings", "B", "and", "C", "adopt", "boat", "conformation", "because", "of", "the", "formation", "of", "the", "oxygen", "bridge", "at", "C-7", "and", "C-20.", "Ring", "D", "shows", "an", "evenlope", "conformation.", "In", "addition,", "the", "six-membered", "rings", "O1/C20/C10/", "C5—C7", "and", "O1/C7—C10/C20", "both", "adopt", "boat", "conformations.", "The", "four", "hydroxy", "groups", "at", "C1,", "C7,", "C11", "and", "C15", "adopt", "α,", "β,", "β,", "β-orientations", "respectively,", "an", "acetoxy", "group", "at", "C6", "adopt", "β-orientation.", "Bond", "lengths", "and", "angles", "are", "within", "expected", "aranges", "(Allen", "et", "al.,", "1987),", "with", "averages", "values", "(Å):", "Csp3—Csp3", "=", "1.544", "(2),", "Csp3—Csp2", "=", "1.516", "(2),", "Csp2—Csp2", "(CC)", "=", "1.323", "(3),", "Csp3—O", "=", "1.434", "(2).", "The", "compound", "contains", "ten", "chiral", "centers", "at", "C1(S),", "C5(R),", "C6(S),", "C7(S),", "C8(S),", "C9(S),", "C10(S),", "C11(S),C13(S)", "and", "C15(R).", "Although", "the", "absolute", "configuration", "could", "not", "be", "reliably", "determined", "from", "anomalous", "dispersion", "effects,", "the", "neg-", "ative", "optical", "rotation", "showed", "this", "compound", "to", "be", "in", "the", "ent-kaurane", "series", "as", "reported", "in", "genus", "Isodon", "(Sun", "et", "al.,", "2001),", "rather", "than", "in", "the", "kaurane", "series,", "allowing", "us", "to", "assign", "the", "correct", "configuration.", "In", "the", "crystal", "structure,", "intermolecular", "O—H···O", "hydrogen", "bond", "(table", "1)", "are", "effective", "in", "the", "stabilization", "of", "the", "structure", "and", "are", "responsible", "for", "the", "formation", "of", "a", "three-dimensional", "network", "(Fig.", "2).", "Experimental", "The", "dried", "and", "crushed", "leaves", "of", "Isodon", "nervosa", "(12", "kg,", "collected", "from", "Henan", "Province,", "China)", "were", "extracted", "three", "times", "with", "Me2CO/H2O", "(7:3,", "v/v)", "at", "room", "temperature", "over", "a", "period", "of", "six", "days.", "The", "extract", "was", "filtered", "and", "the", "solvent", "was", "removed", "under", "reduced", "pressure.", "The", "residue", "was", "then", "partitioned", "between", "water", "and", "AcOEt.", "After", "removal", "of", "the", "solvent,", "the", "AcOEt", "residue", "was", "separated", "by", "repeated", "silica", "gel", "(200–300", "mesh)", "column", "chromatography", "and", "recrystallization", "from", "CHCl3/CH3OH(8:1),", "giving", "35", "mg", "of", "the", "title", "compound", "(m.p.", "489–491", "K.", "Optical", "rotation:", "[α]D20", "-6.1", "°", "(c", "0.52,", "CH3OH).", "Crystals", "suitable", "for", "X-ray", "analysis", "were", "obtained", "by", "slow", "evaporation", "of", "a", "solution", "of", "the", "title", "compound", "in", "CH3OH", "at", "room", "temperature.", "sup-1" ]

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[ "Acta", "Crystallographica", "Section", "E", "Structure", "Reports", "Online", "ISSN", "1600-5368", "6b-Acetoxy-1a,7b,11b,15b-tetrahydroxy-", "7a,20-epoxy-ent-kaur-16-ene", "Fu-Lin", "Yan,*", "Peng", "Li,", "Xue-Mei", "Di,", "Chuang", "Feng", "and", "Rui-Jie", "Hou", "School", "of", "Pharmacy,", "Xinxiang", "Medical", "University,", "Xinxiang,", "Henan", "453003,", "People’s", "Republic", "of", "China", "Correspondence", "e-mail:", "yannz2009@163.com", "Received", "20", "December", "2009;", "accepted", "4", "January", "2010", "Key", "indicators:", "single-crystal", "X-ray", "study;", "T", "=", "93", "K;", "mean", "(C–C)", "=", "0.002", "A˚;", "R", "factor", "=", "0.028;", "wR", "factor", "=", "0.064;", "data-to-parameter", "ratio", "=", "8.6.", "The", "title", "compound,", "C22H32O7,", "a", "natural", "ent-kaurane", "diterpenoid", "also", "referred", "to", "as", "Maoyecrystal", "F,", "was", "obtained", "from", "the", "medicinal", "plant", "Isodon", "nervosa.", "There", "are", "four", "rings", "with", "the", "expected", "cis", "and", "trans", "junctions.", "Cyclohexane", "ring", "A", "adopts", "a", "chair", "conformation,", "rings", "B", "and", "C", "adopt", "boat", "conformations,", "while", "the", "five-membered", "ring", "has", "an", "envelope", "conformation.", "The", "molecules", "stack", "along", "the", "a", "axis", "in", "the", "crystal", "and", "are", "linked", "together", "by", "intermolecular", "O—H", "O", "hydrogen", "bonds.", "Related", "literature", "For", "related", "literature", "on", "the", "genus", "Isodon", "and", "diterpenoids,", "see:", "Sun", "et", "al.", "(2001);", "Zhang", "et", "al.", "(2003);", "Yan", "et", "al.", "(2008).", "organic", "compounds", "Experimental", "Crystal", "data", "C22H32O7", "Mr", "=", "408.21", "Monoclinic,", "P21", "a", "=", "9.759", "(3)", "A˚", "b", "=", "6.6712", "(17)", "A˚", "c", "=", "14.927", "(4)", "A˚", "=", "90.002", "(4)", "Data", "collection", "Rigaku", "AFC10", "Saturn724+", "diffractometer", "7880", "measured", "reflections", "Refinement", "R[F", "2", ">", "2", "(F", "2)]", "=", "0.028", "wR(F", "2)", "=", "0.064", "S", "=", "1.00", "2412", "reflections", "281", "parameters", "1", "restraint", "Table", "1", "Hydrogen-bond", "geometry", "(A˚", ",", ").", "D—H", "A", "O2—H2O", "O4—H4O", "O5—H5O", "O6—H6O", "O5", "O6i", "O2ii", "O3", "D—H", "0.85", "(3)", "0.82", "(3)", "0.82", "(2)", "0.81", "(2)", "V", "=", "971.8", "(4)", "A˚3", "Z", "=", "2", "Mo", "K", "radiation", "=", "0.10", "mm", "1", "T", "=", "93", "K", "0.50", "0.33", "0.23", "mm", "2412", "independent", "reflections", "2262", "reflections", "with", "I", ">", "2", "(I)", "Rint", "=", "0.025", "H", "atoms", "treated", "by", "a", "mixture", "of", "independent", "and", "constrained", "refinement", "max", "=", "0.25", "e", "A˚", "3", "min", "=", "0.17", "e", "A˚", "3", "H", "A", "1.75", "(3)", "2.03", "(3)", "1.85", "(2)", "2.07", "(3)", "D", "A", "2.5539", "(19)", "2.843", "(2)", "2.6467", "(18)", "2.7743", "(18)", "D—H", "A", "156", "(2)", "172", "(2)", "165", "(2)", "145", "(2)", "Symmetry", "codes:", "(i)", "x;", "y", "1;", "z;", "(ii)", "x", "þ", "1;", "y", "þ", "12;", "z.", "Data", "collection:", "CrystalClear", "(Rigaku,", "2008);", "cell", "refinement:", "CrystalClear;", "data", "reduction:", "CrystalClear;", "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", "work", "was", "supported", "by", "the", "Henan", "Province", "Science", "and", "Technology", "Foundation", "of", "China", "(No.", "611042600)", "Supplementary", "data", "and", "figures", "for", "this", "paper", "are", "available", "from", "the", "IUCr", "electronic", "archives", "(Reference:", "HG2621).", "References", "Rigaku", "(2008).", "CrystalClear.", "Rigaku", "Corporation,", "The", "Woodlands,", "Texas,", "USA.", "Sheldrick,", "G.", "M.", "(2008).", "Acta", "Cryst.", "A64,", "112–122.", "Sun,", "H.", "D.,", "Xu,", "Y.", "L.", "&", "Jiang,", "B.", "(2001).", "Diterpenoids", "from", "Isodon", "Species,", "pp.", "4–17.", "Beijing:", "Science", "Press.", "Yan,", "F.", "L.,", "Guo,", "L.", "Q.,", "Bai,", "S.", "P.", "&", "Sun,", "H.", "D.", "(2008).", "J.", "Chin.", "Chem.", "Soc.", "55,", "933–936.", "Zhang,", "J.", "X.,", "Han,", "Q.", "B.,", "Zhao,", "A.", "H.", "&", "Sun,", "H.", "D.", "(2003).", "Fitoterapia,", "74,", "435–", "438.", "Acta", "Cryst.", "(2010).", "E66,", "o295", "doi:10.1107/S1600536810000231", "Yan", "et", "al.", "o295" ]

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[ "supplementary", "materials", "Fig.", "2", "sup-10" ]

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[ "supplementary", "materials", "C21—O3—C6—C5", "C4—C5—C6—O3", "C10—C5—C6—O3", "C4—C5—C6—C7", "C10—C5—C6—C7", "C20—O1—C7—O4", "C20—O1—C7—C6", "C20—O1—C7—C8", "O3—C6—C7—O4", "C5—C6—C7—O4", "O3—C6—C7—O1", "C5—C6—C7—O1", "O3—C6—C7—C8", "C5—C6—C7—C8", "O4—C7—C8—C14", "O1—C7—C8—C14", "C6—C7—C8—C14", "O4—C7—C8—C15", "O1—C7—C8—C15", "C6—C7—C8—C15", "O4—C7—C8—C9", "O1—C7—C8—C9", "C6—C7—C8—C9", "C7—C8—C9—C11", "C14—C8—C9—C11", "C15—C8—C9—C11", "C7—C8—C9—C10", "C14—C8—C9—C10", "C15—C8—C9—C10", "O2—C1—C10—C20", "C2—C1—C10—C20", "O2—C1—C10—C5", "C2—C1—C10—C5", "O2—C1—C10—C9", "133.16", "(14)", "−107.33", "(15)", "120.97", "(14)", "131.41", "(15)", "−0.29", "(19)", "−170.16", "(13)", "71.74", "(15)", "−50.61", "(16)", "62.10", "(17)", "−175.65", "(14)", "177.48", "(13)", "−60.27", "(17)", "−62.79", "(17)", "59.46", "(18)", "60.79", "(17)", "−57.07", "(17)", "−173.68", "(13)", "−50.34", "(18)", "−168.19", "(13)", "75.20", "(17)", "−177.37", "(13)", "64.77", "(16)", "−51.83", "(17)", "−137.89", "(14)", "−17.12", "(19)", "94.40", "(16)", "−11.23", "(17)", "109.54", "(15)", "−138.94", "(14)", "−53.85", "(19)", "68.20", "(17)", "−174.62", "(14)", "−52.56", "(18)", "67.26", "(18)", "Hydrogen-bond", "geometry", "(Å,", "°)", "D—H···A", "O2—H2O···O5", "O4—H4O···O6i", "O5—H5O···O2ii", "O6—H6O···O3", "Symmetry", "codes:", "(i)", "x,", "y−1,", "z;", "(ii)", "−x+1,", "y+1/2,", "−z.", "D—H", "0.85", "(3)", "0.82", "(3)", "0.82", "(2)", "0.81", "(2)", "sup-8", "C8—C9—C11—O5", "C10—C9—C11—O5", "C8—C9—C11—C12", "C10—C9—C11—C12", "O5—C11—C12—C13", "C9—C11—C12—C13", "C11—C12—C13—C16", "C11—C12—C13—C14", "C16—C13—C14—C8", "C12—C13—C14—C8", "C7—C8—C14—C13", "C15—C8—C14—C13", "C9—C8—C14—C13", "C7—C8—C15—O6", "C14—C8—C15—O6", "C9—C8—C15—O6", "C7—C8—C15—C16", "C14—C8—C15—C16", "C9—C8—C15—C16", "C14—C13—C16—C17", "C12—C13—C16—C17", "C14—C13—C16—C15", "C12—C13—C16—C15", "O6—C15—C16—C17", "C8—C15—C16—C17", "O6—C15—C16—C13", "C8—C15—C16—C13", "C7—O1—C20—C10", "C1—C10—C20—O1", "C5—C10—C20—O1", "C9—C10—C20—O1", "C6—O3—C21—O7", "C6—O3—C21—C22", "H···A", "1.75", "(3)", "2.03", "(3)", "1.85", "(2)", "2.07", "(3)", "−163.90", "(13)", "73.54", "(17)", "−42.11", "(19)", "−164.67", "(15)", "167.63", "(13)", "46.1", "(2)", "−98.54", "(17)", "11.7", "(2)", "47.88", "(15)", "−67.65", "(16)", "−168.02", "(13)", "−47.72", "(15)", "71.94", "(16)", "−92.48", "(18)", "150.59", "(14)", "32.1", "(2)", "146.76", "(14)", "29.83", "(16)", "−88.63", "(15)", "150.63", "(18)", "−93.8", "(2)", "−29.05", "(16)", "86.56", "(17)", "53.7", "(2)", "179.54", "(17)", "−126.61", "(14)", "−0.78", "(18)", "−15.94", "(18)", "−166.48", "(13)", "−47.35", "(17)", "67.87", "(16)", "−12.8", "(2)", "166.23", "(14)", "D···A", "2.5539", "(19)", "2.843", "(2)", "2.6467", "(18)", "2.7743", "(18)", "D—H···A", "156", "(2)", "172", "(2)", "165", "(2)", "145", "(2)" ]

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