Information card for entry 1551306

Structure parameters

• Formula: C18 H18 O2
• Calculated formula: C18 H18 O2
• SMILES: O1C(=O)C[C@@H](C[C@H](c2ccccc2)C1)c1ccccc1
• Title of publication: Asymmetric Baeyer-Villiger oxidation: classical and parallel kinetic resolution of 3-substituted cyclohexanones and desymmetrization of meso-disubstituted cycloketones
• Authors of publication: Wu, Wangbin; Cao, Weidi; Hu, Linfeng; Su, Zhishan; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 5.8086 ± 0.0001 Å
• b: 10.7521 ± 0.0002 Å
• c: 22.7153 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1418.68 ± 0.05 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• 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: 0.0277
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No