Information card for entry 4102153

Structure parameters

• Formula: C14 H13 Br O3
• Calculated formula: C14 H13 Br O3
• SMILES: Brc1ccc([C@@]23OCCO[C@H]3CC(=O)C=C2)cc1
• Title of publication: Desymmetrization of Cyclohexadienones via Brønsted Acid-Catalyzed Enantioselective Oxo-Michael Reaction
• Authors of publication: Qing Gu; Zi-Qiang Rong; Chao Zheng; Shu-Li You
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4056 - 4057
• a: 6.2423 ± 0.0009 Å
• b: 8.328 ± 0.0013 Å
• c: 25.041 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1301.8 ± 0.3 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: 0.0594
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No