Information card for entry 2217769

Structure parameters

• Chemical name: 1-Benzyl-1,4-diazepan-5-one
• Formula: C12 H16 N2 O
• Calculated formula: C12 H16 N2 O
• SMILES: N1CCN(CCC1=O)Cc1ccccc1
• Title of publication: 1-Benzyl-1,4-diazepan-5-one
• Authors of publication: Sha, Fei; Xu, Hao; Liu, Shan; Wang, Peng; Wang, Jin-tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o569
• a: 12.602 ± 0.003 Å
• b: 7.492 ± 0.0015 Å
• c: 12.824 ± 0.003 Å
• α: 90°
• β: 111 ± 0.03°
• γ: 90°
• Cell volume: 1130.3 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.1519
• Residual factor for significantly intense reflections: 0.0877
• Weighted residual factors for significantly intense reflections: 0.1593
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes