Information card for entry 4025545

Structure parameters

• Formula: C13 H13 Br O3
• Calculated formula: C13 H13 Br O3
• SMILES: Brc1ccc([C@@H]2OC(=O)C=C(OCC)C2)cc1
• Title of publication: Mild and Highly Enantioselective Vinylogous Aldol Reaction of Brassard's Diene with Aromatic Aldehydes by Combined Lewis Acid Catalyst
• Authors of publication: Guowei Wang; Jinfeng Zhao; Yuhan Zhou; Baomin Wang; Jingping Qu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 5326 - 5329
• a: 6.719 ± 0.002 Å
• b: 8.809 ± 0.003 Å
• c: 21.195 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1254.5 ± 0.7 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0346
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.057
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No