Information card for entry 2218486

Structure parameters

• Formula: C11 H16 N2 O2
• Calculated formula: C11 H16 N2 O2
• SMILES: O.c12ccccc1NCCN(C2)C(=O)C
• Title of publication: 4-Acetyl-2,3,4,5-tetrahydro-1<i>H</i>-1,4-benzodiazepine
• Authors of publication: Zhao, Qing-Jie; Liu, Zheng; Zheng, Jin; Shen, Jing-Shan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: o969
• a: 10.8251 ± 0.0008 Å
• b: 10.8251 ± 0.0008 Å
• c: 9.4569 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1108.2 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.0376
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes