Information card for entry 4112468

Structure parameters

• Formula: C18 H17 Br O5
• Calculated formula: C18 H17 Br O5
• SMILES: Brc1ccc(C(=O)O[C@H]2C(=CC(=O)[C@H]3CCC(=O)C[C@@H]23)OC)cc1
• 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: 6.8313 ± 0.0016 Å
• b: 14.053 ± 0.004 Å
• c: 17.472 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1677.3 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No