Information card for entry 2224031

Structure parameters

• Chemical name: 1-Acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-5<i>H</i>- 1,5-benzodiazepin-2(1<i>H</i>)-one
• Formula: C17 H20 N2 O2
• Calculated formula: C17 H20 N2 O2
• SMILES: O=C(N1[C@H]2CCCC[C@@H]2NC(=CC1=O)c1ccccc1)C.O=C(N1[C@@H]2CCCC[C@H]2NC(=CC1=O)c1ccccc1)C
• Title of publication: 1-Acetyl-4-phenyl-5a,6,7,8,9,9a-hexahydro-5<i>H</i>-1,5-benzodiazepin-2(1<i>H</i>)-one
• Authors of publication: Benzeid, Hanane; Saffon, Nathalie; Garrigues, Bernard; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2657
• a: 9.6794 ± 0.0002 Å
• b: 14.0095 ± 0.0003 Å
• c: 11.2832 ± 0.0002 Å
• α: 90°
• β: 98.053 ± 0.001°
• γ: 90°
• Cell volume: 1514.95 ± 0.05 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.055
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.128
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes