Information card for entry 7112061

Structure parameters

• Formula: C41 H34 Cl3 N O2 P S
• Calculated formula: C41 H34 Cl3 N O2 P S
• Title of publication: Rational design of sulfoxide-phosphine ligands for Pd-catalyzed enantioselective allylic alkylation reactions
• Authors of publication: Hong-Gang Cheng; Bin Feng; Li-Yan Chen; Wei Guo; Xiao-Ye Yu; Liang-Qiu Lu; Jia-Rong Chen; Wen-Jing Xiao
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 2873
• a: 11.247 ± 0.003 Å
• b: 17.258 ± 0.004 Å
• c: 19.487 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3782.4 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1056
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1627
• 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: Yes
• Has Fobs: No