Information card for entry 4107459

Structure parameters

• Formula: C15 H13 Br O4
• Calculated formula: C15 H13 Br O4
• SMILES: Brc1ccc([C@@H]2[C@H]([C@]3(O)C=C[C@H]2OC3=O)C(=O)C)cc1
• Title of publication: Enantioselective Diels-Alder Reaction of Simple α,β-Unsaturated Ketones with a Cinchona Alkaloid Catalyst
• Authors of publication: Ravi P. Singh; Keith Bartelson; Yi Wang; Heng Su; Xiaojie Lu; Li Deng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 2422 - 2423
• a: 10.4903 ± 0.0007 Å
• b: 10.5136 ± 0.0007 Å
• c: 12.9337 ± 0.0008 Å
• α: 90°
• β: 107.703 ± 0.004°
• γ: 90°
• Cell volume: 1358.92 ± 0.16 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for all reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0852
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0657
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No