Information card for entry 1501867

Structure parameters

• Formula: C23 H18 F6 O2 S
• Calculated formula: C23 H18 F6 O2 S
• SMILES: S(=O)(c1ccc(C)cc1)c1ccccc1[C@@](O)(C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Asymmetric synthesis of tertiary benzylic alcohols.
• Authors of publication: Antczak, Monika I.; Cai, Feng; Ready, Joseph M.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 184 - 187
• a: 6.124 ± 0.003 Å
• b: 14.952 ± 0.008 Å
• c: 12.56 ± 0.009 Å
• α: 90°
• β: 91.07 ± 0.02°
• γ: 90°
• Cell volume: 1149.9 ± 1.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.093
• Residual factor for significantly intense reflections: 0.0756
• Weighted residual factors for significantly intense reflections: 0.2088
• Weighted residual factors for all reflections included in the refinement: 0.2274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No