Information card for entry 8102408

Structure parameters

• Chemical name: 4-methyl-2a-phenyl-5-benzoyl- 2,2-dichloro-2a,3,4,5-tetrahydro-azeto[1,2-a][1,5] benzodiazepin-1(2H)-one
• Formula: C25 H20 Cl2 N2 O2
• Calculated formula: C25 H20 Cl2 N2 O2
• SMILES: c1(ccccc1)C(=O)N1c2ccccc2N2C(=O)C([C@]2(C[C@H]1C)c1ccccc1)(Cl)Cl.c1(ccccc1)C(=O)N1c2ccccc2N2C(=O)C([C@@]2(C[C@@H]1C)c1ccccc1)(Cl)Cl
• Title of publication: Crystal structure of 4-methyl-2a-phenyl-5-benzoyl-2,2-dichloro-2a,3,4,5-tetrahydroazeto[1,2-a][1,5]benzodiazepin-1(2H)-one, C25H20Cl2N2O2
• Authors of publication: Wen-Lin Xie; Chuang-Ping Xiao; Xue-Feng Li; Ming-Hua Qiu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 2
• Pages of publication: 199
• a: 15.2232 ± 0.0004 Å
• b: 8.6219 ± 0.0002 Å
• c: 17.6397 ± 0.0004 Å
• α: 90°
• β: 110.754 ± 0.001°
• γ: 90°
• Cell volume: 2165.03 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0725
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No