Information card for entry 2219594

Structure parameters

• Chemical name: 1-Methyl-3-(3-oxocyclohex-1-enyl)azepan-2-one
• Formula: C13 H19 N O2
• Calculated formula: C13 H19 N O2
• SMILES: O=C1N(CCCCC1C1=CC(=O)CCC1)C
• Title of publication: 1-Methyl-3-(3-oxocyclohex-1-enyl)azepan-2-one
• Authors of publication: Liu, Wei-jia; Yuan, Hua-Jie; Chen, Lei; Hai, Li; Wu, Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1935
• a: 9.45 ± 0.004 Å
• b: 10.665 ± 0.003 Å
• c: 11.963 ± 0.004 Å
• α: 90°
• β: 95.33 ± 0.03°
• γ: 90°
• Cell volume: 1200.5 ± 0.7 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1164
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1438
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes