Information card for entry 4103165

Structure parameters

• Formula: C19 H25 O P S
• Calculated formula: C19 H25 O P S
• SMILES: OC(C[P@](C)(C(C)(C)C)=S)(c1ccccc1)c1ccccc1
• Title of publication: Synthesis of P-Stereogenic Compounds via Kinetic Deprotonation and Dynamic Thermodynamic Resolution of Phosphine Sulfides: Opposite Sense of Induction Using (-)-Sparteine
• Authors of publication: Jonathan J. Gammon; Viktoria H. Gessner; Greg R. Barker; Johan Granander; Adrian C. Whitwood; Carsten Strohmann; Peter O'Brien; Brian Kelly
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13922 - 13927
• a: 6.5667 ± 0.0006 Å
• b: 15.2297 ± 0.0014 Å
• c: 18.5936 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1859.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0374
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No