Information card for entry 4103167

Structure parameters

• Chemical name: (RP,RC)-1-(t-Butylmethylphosphinothioyl)-3,3-dimethylbutan-2-ol
• Formula: C11 H25 O P S
• Calculated formula: C11 H25 O P S
• SMILES: C([C@@H](C(C)(C)C)O)[P@](C)(C(C)(C)C)=S
• 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: 6.2989 ± 0.0003 Å
• b: 10.875 ± 0.0005 Å
• c: 20.2407 ± 0.001 Å
• α: 90°
• β: 93.892 ± 0.001°
• γ: 90°
• Cell volume: 1383.3 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0292
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No