Information card for entry 7111652

Structure parameters

• Formula: C22 H20 Br O2 P
• Calculated formula: C22 H20 Br O2 P
• SMILES: Brc1ccc(cc1)[C@H](P(=O)(c1ccccc1)c1ccccc1)CC(=O)C
• Title of publication: Enantioselective organocatalytic phospha-Michael reaction of α,β-unsaturated ketones
• Authors of publication: Wen, Shigang; Li, Pengfei; Wu, Haibo; Yu, Feng; Liang, Xinmiao; Ye, Jinxing
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 26
• Pages of publication: 4806 - 4808
• a: 19.698 ± 0.004 Å
• b: 5.7772 ± 0.0013 Å
• c: 17.469 ± 0.004 Å
• α: 90°
• β: 93.705 ± 0.004°
• γ: 90°
• Cell volume: 1983.8 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No