Information card for entry 4134415

Structure parameters

• Formula: C20 H31 O P S2
• Calculated formula: C20 H31 O P S2
• SMILES: S([P@](=S)(C(C)(C)C)c1ccccc1)[C@]1(C)[C@@H](O)C[C@@H](CC1)C(=C)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: 9.2918 ± 0.0004 Å
• b: 10.4856 ± 0.0004 Å
• c: 10.8907 ± 0.0004 Å
• α: 90°
• β: 94.561 ± 0.001°
• γ: 90°
• Cell volume: 1057.72 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No