Information card for entry 4134417

Structure parameters

• Formula: C14 H15 O2 P S
• Calculated formula: C14 H15 O2 P S
• SMILES: S([P@@](=O)(c1ccccc1)c1ccccc1OC)C
• Title of publication: Enantiodivergent Formation of C-P Bonds: Synthesis of P-Chiral Phosphines and Methyl-phosphonate Oligonucleotides.
• Authors of publication: Xu, Dongmin; Rivas-Bascón, Nazaret; M Padial, Natalia; Knouse, Kyle W.; Zheng, Bin; Vantourout, Julien C.; Schmidt, Michael A.; Eastgate, Martin D.; Baran, Phil S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 8.3898 ± 0.0001 Å
• b: 11.6997 ± 0.0001 Å
• c: 14.1048 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1384.5 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0212
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No