Information card for entry 1554514

Structure parameters

• Formula: C17 H20 O3
• Calculated formula: C17 H20 O3
• SMILES: O=C(C1CC1)[C@]1(C)Cc2ccccc2C(=O)[C@]1(O)CC
• Title of publication: Kinetic resolution of 2,2-disubstituted-1,3-diketones via carbene catalysis
• Authors of publication: Xu, Weici; Li, Yuanzhen; Liu, Rui; Yang, Shuang; Liu, Jian; Fang, Xinqiang
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 290
• a: 10.4344 ± 0.0002 Å
• b: 11.4942 ± 0.0002 Å
• c: 11.5277 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1382.58 ± 0.04 ų
• Cell temperature: 288.3 ± 0.1 K
• Ambient diffraction temperature: 288.3 ± 0.1 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: 0.0333
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No