Information card for entry 4130558

Structure parameters

• Formula: C33 H30 O5 P2
• Calculated formula: C33 H30 O5 P2
• SMILES: c1(c(cccc1)OC)[P@](=O)(c1ccccc1OCc1c(cccc1)P(=O)(c1ccccc1)c1ccccc1)OC
• Title of publication: Access to P-Stereogenic Phosphinates via N-Heterocyclic Carbene-Catalyzed Desymmetrization of Bisphenols.
• Authors of publication: Huang, Zhijian; Huang, Xuan; Li, Baosheng; Mou, Chengli; Yang, Song; Song, Bao-An; Chi, Yonggui Robin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 24
• Pages of publication: 7524 - 7527
• a: 8.57 ± 0.05 Å
• b: 10.21 ± 0.03 Å
• c: 16.63 ± 0.06 Å
• α: 90°
• β: 98.84 ± 0.12°
• γ: 90°
• Cell volume: 1438 ± 11 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No