Information card for entry 4130729

Structure parameters

• Formula: C17 H15 N O4
• Calculated formula: C17 H15 N O4
• SMILES: O=C(c1ccccc1)[C@@H](O)[C@H](C=C)c1ccc(N(=O)=O)cc1
• 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: 6.4718 ± 0.0004 Å
• b: 7.7276 ± 0.0006 Å
• c: 7.9956 ± 0.0005 Å
• α: 68.426 ± 0.007°
• β: 85.638 ± 0.005°
• γ: 87.899 ± 0.006°
• Cell volume: 370.76 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0394
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No