Information card for entry 7157407

Structure parameters

• Formula: C10 H13 Br Cl O4 P
• Calculated formula: C10 H13 Br Cl O4 P
• SMILES: Brc1ccc(cc1)[C@H](O)[C@@H](P(=O)(OC)OC)Cl.Brc1ccc(cc1)[C@@H](O)[C@H](P(=O)(OC)OC)Cl
• Title of publication: Access to chiral α-substituted-β-hydroxy arylphosphonates enabled by biocatalytic dynamic reductive kinetic resolution.
• Authors of publication: Wang, Zexu; Zeng, Yiping; Wu, Xiaofan; Li, Zihan; Tao, Yuan; Yu, Xiaomin; Huang, Zedu; Chen, Fener
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 14
• Pages of publication: 2672 - 2677
• a: 8.7086 ± 0.0008 Å
• b: 9.0359 ± 0.0007 Å
• c: 17.1804 ± 0.0016 Å
• α: 90°
• β: 102.801 ± 0.003°
• γ: 90°
• Cell volume: 1318.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No