Information card for entry 1549703

Structure parameters

• Chemical name: 4-Phenyl-5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepin-2(5<i>H</i>)-one
• Formula: C15 H18 N2 O
• Calculated formula: C15 H18 N2 O
• SMILES: O=C1N[C@H]2CCCC[C@@H]2NC(=C1)c1ccccc1.O=C1N[C@@H]2CCCC[C@H]2NC(=C1)c1ccccc1
• Title of publication: 4-Phenyl-5a,6,7,8,9,9a-hexahydro-1<i>H</i>-1,5-benzodiazepin-2(5<i>H</i>)-one
• Authors of publication: Al Garadi, Wedad; Ramli, Youssef; El Ghayati, Lhoussaine; Moussaif, Ahmed; Essassi, El Mokhtar; Mague, Joel T.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 7
• Pages of publication: x181011
• a: 11.4283 ± 0.0018 Å
• b: 9.2294 ± 0.0015 Å
• c: 12.3632 ± 0.0019 Å
• α: 90°
• β: 96.89 ± 0.002°
• γ: 90°
• Cell volume: 1294.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 0.931
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes