Information card for entry 2003780

Structure parameters

• Chemical name: 1(R)-methyl-4(1'(R)-ethyl-2',2'-dimethylpropyl)-1H-2,3-benzodiazepine
• Formula: C17 H24 N2
• Calculated formula: C17 H24 N2
• SMILES: [C@@H]1(C)N=NC(=Cc2ccccc12)[C@@H](CC)C(C)(C)C.[C@H]1(C)N=NC(=Cc2ccccc12)[C@H](CC)C(C)(C)C
• 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: 12.852 ± 0.006 Å
• b: 10.605 ± 0.005 Å
• c: 12.331 ± 0.006 Å
• α: 90°
• β: 111.07 ± 0.03°
• γ: 90°
• Cell volume: 1568.3 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for all reflections: 0.1433
• Weighted residual factors for significantly intense reflections: 0.1251
• Goodness-of-fit parameter for all reflections: 1.054
• Goodness-of-fit parameter for significantly intense reflections: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No