Information card for entry 2229593

Structure parameters

• Chemical name: 3-Benzoyl-1,5-dimethyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-\ dione
• Formula: C18 H16 N2 O3
• Calculated formula: C18 H16 N2 O3
• SMILES: O=C1N(c2ccccc2N(C)C(=O)C1C(=O)c1ccccc1)C
• Title of publication: 3-Benzoyl-1,5-dimethyl-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione
• Authors of publication: Dardouri, Rachida; Rodi, Youssef Kandri; Ladeira, Sonia; Essassi, El Mokhtar; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o849
• a: 7.7827 ± 0.0001 Å
• b: 23.7595 ± 0.0004 Å
• c: 8.6315 ± 0.0002 Å
• α: 90°
• β: 105.614 ± 0.001°
• γ: 90°
• Cell volume: 1537.18 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• 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: 0.0812
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1277
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes