Information card for entry 1512374

Structure parameters

• Formula: C29 H30 N O3 P Pd S
• Calculated formula: C29 H30 N O3 P Pd S
• SMILES: [Pd]12([P]([C@@H](CS(=O)(=O)O1)c1ccccc1)(c1ccccc1)c1ccccc1)[N](Cc1c2cccc1)(C)C
• Title of publication: Palladium-Catalyzed Asymmetric Addition of Diarylphosphines to α,β-Unsaturated Sulfonic Esters for the Synthesis of Chiral Phosphine Sulfonate Compounds.
• Authors of publication: Lu, Junzhu; Ye, Jinxing; Duan, Wei-Liang
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 19
• Pages of publication: 5016 - 5019
• a: 10.0213 ± 0.0011 Å
• b: 9.8951 ± 0.0011 Å
• c: 13.7604 ± 0.0015 Å
• α: 90°
• β: 98.053 ± 0.002°
• γ: 90°
• Cell volume: 1351.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1523
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No