Information card for entry 4130686

Structure parameters

• Formula: C20 H13 Cl N2 O6
• Calculated formula: C20 H13 Cl N2 O6
• SMILES: Clc1c([C@@H](OC(=O)c2ccc(N(=O)=O)cc2)c2ccccc2)cc(N(=O)=O)cc1
• 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: 13.373 ± 0.004 Å
• b: 7.84 ± 0.002 Å
• c: 18.371 ± 0.006 Å
• α: 90°
• β: 109.497 ± 0.005°
• γ: 90°
• Cell volume: 1815.7 ± 0.9 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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 significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No