Information card for entry 2223421

Structure parameters

• Chemical name: 1-Benzoyl-3-chloroazepan-2-one
• Formula: C13 H14 Cl N O2
• Calculated formula: C13 H14 Cl N O2
• SMILES: ClC1CCCCN(C(=O)c2ccccc2)C1=O
• Title of publication: 1-Benzoyl-3-chloroazepan-2-one
• Authors of publication: Liu, Hua-Quan; Fan, Dong-Mei; Wang, De-Cai; Ou-Yang, Ping-Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 10
• Pages of publication: o2383
• a: 19.564 ± 0.004 Å
• b: 7.65 ± 0.0015 Å
• c: 8.405 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1257.9 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes