Information card for entry 4106790

Structure parameters

• Formula: C10 H10 O2
• Calculated formula: C10 H10 O2
• SMILES: O1[C@H]2C=CC(=O)[C@@]31C(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: 7.2085 ± 0.0001 Å
• b: 7.8988 ± 0.0001 Å
• c: 13.8528 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 788.758 ± 0.019 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0287
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0728
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No