Information card for entry 4025363

Structure parameters

• Formula: C50 H49 Cl2 O2 P Pd S
• Calculated formula: C50 H49 Cl2 O2 P Pd S
• SMILES: [Pd]1(Cl)([S]([C@@H]([C@H](O[P]1(c1ccccc1)c1ccccc1)COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1)C12CC3CC(C1)CC(C3)C2)Cl
• Title of publication: Phosphinite Thioethers Derived from Chiral Epoxides. Modular P,S-Ligands for Pd-Catalyzed Asymmetric Allylic Substitutions
• Authors of publication: Xisco Caldentey; Miquel A. Pericàs
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 2628 - 2644
• a: 11.209 ± 0.0005 Å
• b: 12.4178 ± 0.0006 Å
• c: 31.5636 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4393.4 ± 0.4 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: 0.0223
• Residual factor for significantly intense reflections: 0.0215
• Weighted residual factors for significantly intense reflections: 0.0547
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No