Information card for entry 2003779

Structure parameters

• Chemical name: 1(R)-methyl-4(1'(R),2',2'-trimethylpropyl)-1H-2,3-benzodiazepine
• Formula: C16 H22 N2
• Calculated formula: C16 H22 N2
• SMILES: [C@H]1(C)N=NC(=Cc2ccccc12)[C@H](C)C(C)(C)C.[C@@H]1(C)N=NC(=Cc2ccccc12)[C@@H](C)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: 11.7871 ± 0.0009 Å
• b: 10.3877 ± 0.0007 Å
• c: 12.4807 ± 0.0008 Å
• α: 90°
• β: 102.276 ± 0.006°
• γ: 90°
• Cell volume: 1493.21 ± 0.18 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: 0.0863
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections: 0.1226
• Weighted residual factors for significantly intense reflections: 0.1133
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for significantly intense reflections: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No