Information card for entry 7110232

Structure parameters

• Formula: C25 H24 F3 O4 P S
• Calculated formula: C25 H24 F3 O4 P S
• SMILES: P(=O)([C@@H](/C=C/CS(=O)(=O)OCC(F)(F)F)c1cccc(c1)C)(c1ccccc1)c1ccccc1
• Title of publication: Palladium-catalyzed asymmetric 1,6-addition of diarylphosphines to alpha,beta,gamma,delta-unsaturated sulfonic esters: controlling regioselectivity by rational selection of electron-withdrawing groups
• Authors of publication: Junzhu Lu; Jinxing Ye; Wei-Liang Duan
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 698
• a: 5.6851 ± 0.0012 Å
• b: 16.633 ± 0.004 Å
• c: 13.304 ± 0.003 Å
• α: 90°
• β: 99.518 ± 0.004°
• γ: 90°
• Cell volume: 1240.7 ± 0.5 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1236
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No