Information card for entry 4112467

Structure parameters

• Formula: C18 H19.5 Br O4.25
• Calculated formula: C18 H19.5 Br O4.25
• 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: 8.6784 ± 0.0011 Å
• b: 12.7229 ± 0.0019 Å
• c: 33.26 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3672.4 ± 0.9 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: 0.1941
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1356
• 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