Information card for entry 2227660

Structure parameters

• Chemical name: 1,5-Dimethyl-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]- 1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione
• Formula: C21 H21 N3 O3
• Calculated formula: C21 H21 N3 O3
• SMILES: O=C1N(c2ccccc2N(C(=O)C1CC1ON=C(C1)c1ccccc1)C)C
• Title of publication: 1,5-Dimethyl-3-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione
• Authors of publication: Dardouri, Rachida; Kandri Rodi, Youssef; Saffon, Nathalie; El Ammari, Lahcen; Essassi, El Mokhtar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2983
• a: 9.3491 ± 0.0002 Å
• b: 6.9722 ± 0.0001 Å
• c: 27.9201 ± 0.0005 Å
• α: 90°
• β: 93.157 ± 0.001°
• γ: 90°
• Cell volume: 1817.18 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0637
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes