Information card for entry 2242105

Structure parameters

• Chemical name: (1<i>Z</i>,4<i>Z</i>)-2,4-dimethyl-3<i>H</i>-benzo[<i>b</i>][1,4]diazepine
• Formula: C11 H12 N2
• Calculated formula: C11 H12 N2
• SMILES: N1=C(CC(=Nc2ccccc12)C)C
• Title of publication: Crystal structure of (1<i>Z</i>,4<i>Z</i>)-2,4-dimethyl-3<i>H</i>-benzo[<i>b</i>][1,4]diazepine
• Authors of publication: Nieto, Carla I.; Claramunt, Rosa M.; Torralba, M. Carmen; Torres, M. Rosario; Elguero, Jose
• Journal of publication: Acta Crystallographica, Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 647 - 650
• a: 11.8226 ± 0.0016 Å
• b: 6.6305 ± 0.0009 Å
• c: 13.3557 ± 0.0019 Å
• α: 90°
• β: 114.531 ± 0.003°
• γ: 90°
• Cell volume: 952.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1238
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No