Information card for entry 4130403

Structure parameters

• Formula: C19 H17 Br O3
• Calculated formula: C19 H17 Br O3
• SMILES: Brc1ccc(cc1)[C@@]1(O)C(=O)c2ccccc2C[C@@H]1C(=O)CC
• Title of publication: Dynamic Kinetic Resolution Enabled by Intramolecular Benzoin Reaction: Synthetic Applications and Mechanistic Insights.
• Authors of publication: Zhang, Guoxiang; Yang, Shuang; Zhang, Xiaoyan; Lin, Qiqiao; Das, Deb K.; Liu, Jian; Fang, Xinqiang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 25
• Pages of publication: 7932 - 7938
• a: 6.0467 ± 0.0004 Å
• b: 9.9294 ± 0.0008 Å
• c: 27.622 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1658.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No