Information card for entry 7113078

Structure parameters

• Formula: C14 H13 Br O3
• Calculated formula: C14 H13 Br O3
• SMILES: Brc1ccc([C@H](CC(=O)C)[C@H]2OC(=O)C=C2)cc1
• Title of publication: Asymmetric vinylogous Michael reaction of alpha,beta-unsaturated ketones with gamma-butenolide under multifunctional catalysis.
• Authors of publication: Huang, Huicai; Yu, Feng; Jin, Zhichao; Li, Wenjun; Wu, Wenbin; Liang, Xinmiao; Ye, Jinxing
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 32
• Pages of publication: 5957 - 5959
• a: 6.5631 ± 0.0011 Å
• b: 7.7659 ± 0.0012 Å
• c: 27.286 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1390.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.847
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No