Information card for entry 7154155

Structure parameters

• Formula: C20 H24 Br O3 P
• Calculated formula: C20 H24 Br O3 P
• SMILES: Brc1ccc([C@]([P@@](=O)(OC2CCCCC2)c2ccccc2)(O)C)cc1.Brc1ccc([C@@]([P@](=O)(OC2CCCCC2)c2ccccc2)(O)C)cc1
• 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: 10.4511 ± 0.0012 Å
• b: 19.5742 ± 0.0006 Å
• c: 11.0005 ± 0.0011 Å
• α: 90°
• β: 117.362 ± 0.002°
• γ: 90°
• Cell volume: 1998.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1627
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.2647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No