Information card for entry 2003781

Structure parameters

• Chemical name: 1-methyl-4(1'-methoxy-benzyl)-1H-2,3-benzodiazepine
• Formula: C18 H18 N2 O
• Calculated formula: C18 H18 N2 O
• SMILES: [C@H]1(C)N=NC(=Cc2ccccc12)[C@@H](OC)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: 6.35 ± 0.005 Å
• b: 10.954 ± 0.008 Å
• c: 21.118 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1469 ± 2 ų
• Cell temperature: 150 ± 0.2 K
• Ambient diffraction temperature: 150 ± 0.2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections: 0.1591
• Weighted residual factors for significantly intense reflections: 0.1379
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for significantly intense reflections: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No