Information card for entry 4127187

Structure parameters

• Formula: C42 H48 Cl2 N O2 P Pd S
• Calculated formula: C42 H48 Cl2 N O2 P Pd S
• SMILES: [Pd]1([P](c2cccc3C(c4c(Oc23)c(ccc4)[C@H](NS(=[O]1)C(C)(C)C)C12CC3CC(CC(C1)C3)C2)(C)C)(c1ccccc1)c1ccccc1)(Cl)Cl
• Title of publication: Palladium/PC-Phos-Catalyzed Enantioselective Arylation of General Sulfenate Anions: Scope and Synthetic Applications.
• Authors of publication: Wang, Lei; Chen, Mingjie; Zhang, Peichao; Li, Wenbo; Zhang, Junliang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 12.2396 ± 0.0006 Å
• b: 12.5554 ± 0.0006 Å
• c: 25.4446 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3910.1 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• 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: 0.0369
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No