Information card for entry 7115270

Structure parameters

• Formula: C11 H10 Br2 O3
• Calculated formula: C11 H10 Br2 O3
• SMILES: Br[C@@H]([C@@H](Br)c1ccccc1)C(=O)C(=O)OC.Br[C@H]([C@H](Br)c1ccccc1)C(=O)C(=O)OC
• Title of publication: Triphenylphosphine oxide-catalyzed stereoselective poly- and dibromination of unsaturated compounds
• Authors of publication: Tian-Yang Yu; Yao Wang; Xiu-Qin Hu; Peng-Fei Xu
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 7817
• a: 10.6547 ± 0.0013 Å
• b: 14.1169 ± 0.001 Å
• c: 16.878 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2538.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1172
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No