Information card for entry 2224964

Structure parameters

• Chemical name: 3-Chloroazepan-2-one
• Formula: C6 H10 Cl N O
• Calculated formula: C6 H10 Cl N O
• SMILES: ClC1C(=O)NCCCC1
• Title of publication: 3-Chloroazepan-2-one
• Authors of publication: Wang, De-Cai; Fan, Dong-Mei; Liu, Hua-Quan; Ou-yang, Ping-Kai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o438
• a: 18.776 ± 0.004 Å
• b: 7.344 ± 0.0015 Å
• c: 11.109 ± 0.002 Å
• α: 90°
• β: 103.65 ± 0.03°
• γ: 90°
• Cell volume: 1488.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1379
• Weighted residual factors for all reflections included in the refinement: 0.1484
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes