Information card for entry 4023616

Structure parameters

• Formula: C20 H28 O P2 S
• Calculated formula: C20 H28 O P2 S
• SMILES: s1c(c(c2c1cccc2)P1[C@@H](CC[C@H]1C)C)P1(=O)[C@@H](CC[C@H]1C)C
• Title of publication: Probing the Importance of the Hemilabile Site of Bis(phosphine) Monoxide Ligands in the Copper-Catalyzed Addition of Diethylzinc to N-Phosphinoylimines: Discovery of New Effective Chiral Ligands
• Authors of publication: Isabelle Bonnaventure; André B. Charette
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 6330 - 6340
• a: 10.6248 ± 0.0009 Å
• b: 10.8863 ± 0.001 Å
• c: 17.4021 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2012.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0446
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No