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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