Information card for entry 2229337

Structure parameters

• Chemical name: 3-{[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-1,5-dimethyl- 1<i>H</i>-1,5-benzodiazepine-2,4(3<i>H</i>,5<i>H</i>)-dione
• Formula: C21 H20 Cl N3 O3
• Calculated formula: C21 H20 Cl N3 O3
• SMILES: Clc1ccc(C2=NOC(CC3C(=O)N(c4ccccc4N(C3=O)C)C)C2)cc1
• Title of publication: 3-{[3-(4-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}-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: 3
• Pages of publication: o720
• a: 8.1821 ± 0.0001 Å
• b: 9.0741 ± 0.0001 Å
• c: 13.3792 ± 0.0002 Å
• α: 79.748 ± 0.001°
• β: 80.142 ± 0.001°
• γ: 85.91 ± 0.001°
• Cell volume: 962.19 ± 0.02 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.1842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes