Information card for entry 4134414

Structure parameters

• Formula: C16 H16 F5 O P S3
• Calculated formula: C16 H16 F5 O P S3
• SMILES: S1[P@@](Sc2c(F)c(F)c(F)c(F)c2F)(=S)O[C@]2([C@H]1C[C@H](CC2)C(=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: 9.8755 ± 0.0007 Å
• b: 11.4069 ± 0.0005 Å
• c: 16.8121 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1893.86 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.028
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No