4-Phenyl-2,5,5a,6,7,8,9,9a-hexahydro-1H-1,5-benzodiazepine-2-thione ethanol monosolvate

In the solvated title compound, C15H18N2S·C2H5OH, the seven-membered ring has a twisted envelope conformation and the cyclohexyl ring has a chair conformation. In the crystal, N—H...O and O—H...S hydrogen bonds as well as C—H...π(ring) interactions form helical chains in which the thione and solvent...

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Veröffentlicht in:IUCrData 2018-09, Vol.3 (9), p.x181276
Hauptverfasser: Wedad Al Garadi, Youssef Ramli, Lhoussaine El Ghayati, Mohamed El Hafi, Ahmed Moussaif, El Mokhtar Essassi, Joel T. Mague
Format: Artikel
Sprache:eng
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Zusammenfassung:In the solvated title compound, C15H18N2S·C2H5OH, the seven-membered ring has a twisted envelope conformation and the cyclohexyl ring has a chair conformation. In the crystal, N—H...O and O—H...S hydrogen bonds as well as C—H...π(ring) interactions form helical chains in which the thione and solvent ethanol molecules alternate. These chains are formed into layers parallel to (101) by inversion-related pairs of N—H...S hydrogen bonds. The ethanol solvent molecule is disordered over two sets of sites [occupancy ratio 0.880 (8): 0.120 (8)] with the oxygen atom in common.
ISSN:2414-3146
2414-3146
DOI:10.1107/S2414314618012762