Information card for entry 2232851

Structure parameters

• Chemical name: 5-Acetyl-3-hydroxy-4-phenyl-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin- 2(3<i>H</i>)-one
• Formula: C17 H16 N2 O3
• Calculated formula: C17 H16 N2 O3
• SMILES: O=C1Nc2ccccc2N([C@H]([C@@H]1O)c1ccccc1)C(=O)C.O=C1Nc2ccccc2N([C@@H]([C@H]1O)c1ccccc1)C(=O)C
• Title of publication: 5-Acetyl-3-hydroxy-4-phenyl-4,5-dihydro-1<i>H</i>-1,5-benzodiazepin-2(3<i>H</i>)-one
• Authors of publication: Rida, Mohamed; Alsubari, Abdusalam; Essassi, El Mokhtar; Zouihri, Hafid; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: o3337
• a: 8.971 ± 0.0001 Å
• b: 9.3142 ± 0.0001 Å
• c: 9.4129 ± 0.0001 Å
• α: 81.563 ± 0.001°
• β: 68.921 ± 0.001°
• γ: 80.146 ± 0.001°
• Cell volume: 719.954 ± 0.014 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes