Information card for entry 1517179

Structure parameters

• Formula: C11 H11 Cl O2
• Calculated formula: C11 H11 Cl O2
• SMILES: Clc1ccc(cc1)[C@H]1OC(=O)CCC1
• Title of publication: Regio- and enantioselective baeyer-villiger oxidation: kinetic resolution of racemic 2-substituted cyclopentanones.
• Authors of publication: Zhou, Lin; Liu, Xiaohua; Ji, Jie; Zhang, Yuheng; Wu, Wangbin; Liu, Yangbin; Lin, Lili; Feng, Xiaoming
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 3938 - 3941
• a: 6.859 ± 0.0005 Å
• b: 7.8956 ± 0.0006 Å
• c: 18.6936 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1012.37 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 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: 0.0613
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No