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

Abstract

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.

Keywords

• crystal structure
• hydrogen bonds
• benzodiazepine
• C—H...π interactions