Information card for entry 2003782

Structure parameters

• Chemical name: 1(S)-methyl-4(1'(R)-methoxy-2',2'-dimethylpropyl)-1H-2,3-benzodiazepine
• Formula: C16 H22 N2 O
• Calculated formula: C16 H22 N2 O
• SMILES: [C@@H]1(C)N=NC([C@H](OC)C(C)(C)C)=Cc2ccccc12.[C@H]1(C)N=NC([C@@H](OC)C(C)(C)C)=Cc2ccccc12
• 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: 7.7357 ± 0.0009 Å
• b: 9.4583 ± 0.001 Å
• c: 11.0128 ± 0.0013 Å
• α: 102.929 ± 0.008°
• β: 101.797 ± 0.006°
• γ: 100.792 ± 0.005°
• Cell volume: 745.48 ± 0.15 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for all reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.0925
• Goodness-of-fit parameter for all reflections: 1.096
• Goodness-of-fit parameter for significantly intense reflections: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No