Information card for entry 4126201

Structure parameters

• Formula: C31 H35 Cl N O P Pd
• Calculated formula: C31 H35 Cl N O P Pd
• SMILES: [Pd]1([P@@]2(C[C@@H](CC2)c2cccc(OC)c2)c2ccccc2)(Cl)[N]([C@H](c2c1ccc1ccccc21)C)(C)C
• Title of publication: Dynamic Kinetic Resolution in Rhodium-Catalyzed Asymmetric Arylation of Phospholene Oxides.
• Authors of publication: Lim, Kelvin Meng-Hui; Hayashi, Tamio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 24
• Pages of publication: 8122 - 8125
• a: 9.333 ± 0.009 Å
• b: 11.991 ± 0.007 Å
• c: 24.067 ± 0.016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2693 ± 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: 0.0767
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No