Information card for entry 4102673

Structure parameters

• Formula: C11 H9 Br O3
• Calculated formula: C11 H9 Br O3
• SMILES: c1(ccc(cc1)[C@@H]([C@H]1C=CC(=O)O1)O)Br
• Title of publication: Asymmetric Vinylogous Aldol Reaction of Silyloxy Furans with a Chiral Organic Salt
• Authors of publication: Ravi P. Singh; Bruce M. Foxman; Li Deng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 9558 - 9560
• a: 5.3946 ± 0.0004 Å
• b: 7.6287 ± 0.0005 Å
• c: 12.9305 ± 0.0008 Å
• α: 90°
• β: 91.456 ± 0.003°
• γ: 90°
• Cell volume: 531.97 ± 0.06 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: 0.0164
• Residual factor for significantly intense reflections: 0.0157
• Weighted residual factors for all reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0391
• Weighted residual factors for all reflections included in the refinement: 0.04
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0342
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No