Information card for entry 4025364

Structure parameters

• Formula: C26 H31 Cl2 O2 P Pd S
• Calculated formula: C26 H31 Cl2 O2 P Pd S
• SMILES: [Pd]1(Cl)([P](O[C@H]([C@H]([S]1C(C)(C)C)c1ccccc1)COC)(c1ccccc1)c1ccccc1)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: 10.6012 ± 0.0005 Å
• b: 12.3725 ± 0.0005 Å
• c: 12.9208 ± 0.0006 Å
• α: 67.756 ± 0.001°
• β: 65.93 ± 0.001°
• γ: 65.849 ± 0.001°
• Cell volume: 1365.6 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0243
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No