Information card for entry 4106788

Structure parameters

• Formula: C17 H17 Br O3
• Calculated formula: C17 H17 Br O3
• SMILES: Brc1ccc(cc1)C(=O)O[C@H]1C=C[C@@H]2O[C@]31[C@H](C2)CCC3
• Title of publication: Dual Catalysis in Enantioselective Oxidopyrylium-Based [5 + 2] Cycloadditions
• Authors of publication: Noah Z. Burns; Michael R. Witten; Eric N. Jacobsen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14578 - 14581
• a: 6.9456 ± 0.0003 Å
• b: 6.6693 ± 0.0003 Å
• c: 16.2697 ± 0.0007 Å
• α: 90°
• β: 95.464 ± 0.002°
• γ: 90°
• Cell volume: 750.23 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0214
• Residual factor for significantly intense reflections: 0.0195
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.046
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No