Information card for entry 4130680

Structure parameters

• Formula: C31 H27 Cl2 F2 N O5 S
• Calculated formula: C31 H27 Cl2 F2 N O5 S
• SMILES: Clc1cc(C(=O)O[C@H](c2cc(F)c(F)cc2)c2ccccc2)c(cc1Cl)C(=O)N1S(=O)(=O)C[C@]23[C@@H]1C[C@H](CC2)C3(C)C
• Title of publication: Efficient Access to Chiral Benzhydrols via Asymmetric Transfer Hydrogenation of Unsymmetrical Benzophenones with Bifunctional Oxo-Tethered Ruthenium Catalysts.
• Authors of publication: Touge, Taichiro; Nara, Hideki; Fujiwhara, Mitsuhiko; Kayaki, Yoshihito; Ikariya, Takao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 32
• Pages of publication: 10084 - 10087
• a: 31.304 ± 0.013 Å
• b: 7.83 ± 0.003 Å
• c: 12.515 ± 0.006 Å
• α: 90°
• β: 110.626 ± 0.006°
• γ: 90°
• Cell volume: 2871 ± 2 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for all reflections included in the refinement: 0.0854
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No