Information card for entry 4130730

Structure parameters

• Formula: C27 H25 N O5
• Calculated formula: C27 H25 N O5
• SMILES: O(C(=O)c1ccc(N(=O)=O)cc1)[C@@H]([C@@H](c1ccccc1)C=C)[C@](O)(c1ccccc1)CC=C
• Title of publication: An Ir/Zn Dual Catalysis for Enantio- and Diastereodivergent α-Allylation of α-Hydroxyketones.
• Authors of publication: Huo, Xiaohong; He, Rui; Zhang, Xiao; Zhang, Wanbin
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 35
• Pages of publication: 11093 - 11096
• a: 5.7846 ± 0.0018 Å
• b: 10.081 ± 0.002 Å
• c: 20.654 ± 0.018 Å
• α: 90°
• β: 95.51 ± 0.03°
• γ: 90°
• Cell volume: 1198.9 ± 1.1 ų
• Cell temperature: 301 ± 2 K
• Ambient diffraction temperature: 301 ± 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: 0.0692
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.2178
• Weighted residual factors for all reflections included in the refinement: 0.2209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No