Information card for entry 2003783

Structure parameters

• Chemical name: 1(R)-methyl-4(1'(R)-benzoyloxy-2',2'-dimethylpropyl)-1H-2,3-benzodiazepine
• Formula: C22 H24 N2 O2
• Calculated formula: C22 H24 N2 O2
• SMILES: [C@H]1(C)N=NC(=Cc2ccccc12)[C@@H](C(C)(C)C)OC(=O)c1ccccc1.[C@@H]1(C)N=NC(=Cc2ccccc12)[C@H](C(C)(C)C)OC(=O)c1ccccc1
• Title of publication: 4-Substituted 1-Methyl-1<i>H</i>-2,3-benzodiazepine Compounds
• Authors of publication: Blake, A. J.; Harding, M.; Sharp, J. T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1621 - 1627
• a: 12.962 ± 0.002 Å
• b: 13.4604 ± 0.0008 Å
• c: 22.2464 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3881.4 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for all reflections: 0.0992
• Weighted residual factors for significantly intense reflections: 0.0938
• Goodness-of-fit parameter for all reflections: 1.069
• Goodness-of-fit parameter for significantly intense reflections: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No