Information card for entry 7155219

Structure parameters

• Formula: C9 H10 Br Cl O
• Calculated formula: C9 H10 Br Cl O
• SMILES: c1c([C@@H](Cl)[C@@H](Br)CO)cccc1
• Title of publication: Catalytic asymmetric bromochlorination of aromatic allylic alcohols promoted by multifunctional Schiff base ligands.
• Authors of publication: Huang, Wei-Sheng; Chen, Li; Zheng, Zhan-Jiang; Yang, Ke-Fang; Xu, Zheng; Cui, Yu-Ming; Xu, Li-Wen
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 33
• Pages of publication: 7927 - 7932
• a: 5.3545 ± 0.0014 Å
• b: 11.656 ± 0.003 Å
• c: 15.876 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 990.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0316
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0666
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No