Information card for entry 4127136

Structure parameters

• Formula: C20 H20 N2 O5
• Calculated formula: C20 H20 N2 O5
• SMILES: O=C(OC)[C@@](NC(=O)c1ccc(N(=O)=O)cc1)([C@H](c1ccccc1)C=C)C
• Title of publication: Ir/Cu Dual Catalysis: Enantio- and Diastereodivergent Access to α,α-Disubstituted α-Amino Acids Bearing Vicinal Stereocenters.
• Authors of publication: Huo, Xiaohong; Zhang, Jiacheng; Fu, Jingke; He, Rui; Zhang, Wanbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• a: 7.351 ± 0.0004 Å
• b: 6.8049 ± 0.0004 Å
• c: 18.1326 ± 0.0011 Å
• α: 90°
• β: 92.015 ± 0.003°
• γ: 90°
• Cell volume: 906.48 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1214
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.3381
• Weighted residual factors for all reflections included in the refinement: 0.339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No