Information card for entry 7154157

Structure parameters

• Formula: C18 H22 Br O3 P
• Calculated formula: C18 H22 Br O3 P
• SMILES: Brc1ccc(cc1)[C@]([P@@](=O)(OC(C)(C)C)c1ccccc1)(O)C.Brc1ccc(cc1)[C@@]([P@](=O)(OC(C)(C)C)c1ccccc1)(O)C
• Title of publication: Addition of optically pure H-phosphinate to ketones: selectivity, stereochemistry and mechanism.
• Authors of publication: Sun, Yong-Ming; Xin, Nana; Xu, Zhong-Yuan; Liu, Li-Juan; Meng, Fan-Jie; Zhang, He; Fu, Bao-Ci; Liang, Qiu-Ju; Zheng, Hong-Xing; Sun, Li-Jun; Zhao, Chang-Qiu; Han, Li-Biao
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 46
• Pages of publication: 9457
• a: 15.6312 ± 0.0013 Å
• b: 5.9562 ± 0.0004 Å
• c: 19.6323 ± 0.0017 Å
• α: 90°
• β: 92.006 ± 0.001°
• γ: 90°
• Cell volume: 1826.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2615
• Residual factor for significantly intense reflections: 0.1842
• Weighted residual factors for significantly intense reflections: 0.4463
• Weighted residual factors for all reflections included in the refinement: 0.4999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No