Information card for entry 2220628

Structure parameters

• Chemical name: (2<i>R</i>,3<i>R</i>)-2-[(4-Chlorophenyl)hydroxymethyl]cyclopentanone
• Formula: C12 H13 Cl O2
• Calculated formula: C12 H13 Cl O2
• SMILES: O[C@@H](c1ccc(cc1)Cl)[C@@H]1C(=O)CCC1
• Title of publication: (2<i>R</i>,3<i>R</i>)-2-[(4-Chlorophenyl)hydroxymethyl]cyclopentanone
• Authors of publication: Deng, Dongsheng; Liu, Ping; Fu, Weijun; Ji, Baoming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o164 - o165
• a: 5.7401 ± 0.0001 Å
• b: 10.4549 ± 0.0002 Å
• c: 18.2135 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1093.03 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0543
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.135
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes