Information card for entry 7157408

Structure parameters

• Formula: C10 H13 Br Cl O4 P
• Calculated formula: C10 H13 Br Cl O4 P
• 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: 8.7884 ± 0.0003 Å
• b: 9.1062 ± 0.0003 Å
• c: 34.664 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2774.12 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0441
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.1136
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.34138 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No