Information card for entry 4112465

Structure parameters

• Formula: C25 H22 Br O4
• Calculated formula: C25 H22 Br O4
• SMILES: Brc1ccc(C(=O)O[C@@H]2[C@@]3(CC(=O)CC[C@@H]3C(=O)c3ccccc23)C)cc1.c1ccccc1
• Title of publication: Enantioselective and Structure-Selective Diels-Alder Reactions of Unsymmetrical Quinones Catalyzed by a Chiral Oxazaborolidinium Cation. Predictive Selection Rules
• Authors of publication: Do Hyun Ryu; Gang Zhou; E. J. Corey
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 4800 - 4802
• a: 9.023 ± 0.003 Å
• b: 9.848 ± 0.003 Å
• c: 12.297 ± 0.004 Å
• α: 86.474 ± 0.005°
• β: 85.994 ± 0.005°
• γ: 86.697 ± 0.005°
• Cell volume: 1086.4 ± 0.6 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0954
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No