Information card for entry 4128946

Structure parameters

• Formula: C18 H15 Cl N2 O6
• Calculated formula: C18 H15 Cl N2 O6
• SMILES: Clc1ccc(cc1)[C@H](C1CC1)COC(=O)c1cc(N(=O)=O)cc(N(=O)=O)c1
• Title of publication: Coordination-Induced Stereocontrol over Carbocations: Asymmetric Reductive Deoxygenation of Racemic Tertiary Alcohols.
• Authors of publication: Isomura, Mayuko; Petrone, David A.; Carreira, Erick M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 11
• Pages of publication: 4738 - 4748
• a: 9.9297 ± 0.0002 Å
• b: 13.7671 ± 0.0003 Å
• c: 14.1998 ± 0.0004 Å
• α: 64.113 ± 0.002°
• β: 87.206 ± 0.002°
• γ: 89.732 ± 0.002°
• Cell volume: 1744 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No