Information card for entry 4130731

Structure parameters

• Formula: C17 H18 N0 O2
• Calculated formula: C17 H18 O2
• SMILES: c1(ccccc1)[C@@H](O)[C@@H](O)[C@@H](c1ccccc1)C=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: 14.8428 ± 0.0004 Å
• b: 18.9967 ± 0.0006 Å
• c: 10.3327 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2913.45 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No