Information card for entry 1549951

Structure parameters

• Chemical name: 4-Phenyl-2,5,5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepine-2-thione ethanol monosolvate
• Formula: C17 H24 N2 O S
• Calculated formula: C17 H24 N2 O S
• SMILES: S=C1N[C@@H]2CCCC[C@H]2NC(=C1)c1ccccc1.OCC.S=C1N[C@H]2CCCC[C@@H]2NC(=C1)c1ccccc1.OCC
• Title of publication: 4-Phenyl-2,5,5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepine-2-thione ethanol monosolvate
• Authors of publication: Al Garadi, Wedad; Ramli, Youssef; El Ghayati, Lhoussaine; El Hafi, Mohamed; Moussaif, Ahmed; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 9
• Pages of publication: x181276
• a: 12.0255 ± 0.0002 Å
• b: 8.9303 ± 0.0002 Å
• c: 15.8822 ± 0.0003 Å
• α: 90°
• β: 95.813 ± 0.001°
• γ: 90°
• Cell volume: 1696.84 ± 0.06 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes