Information card for entry 4102600

Structure parameters

• Formula: C18 H20 O3
• Calculated formula: C18 H20 O3
• SMILES: O1C2(OCC(C1)(C)C)C=C1[C@H]([C@@H]2C=O)Cc2c1cccc2.O1C2(OCC(C1)(C)C)C=C1[C@@H]([C@H]2C=O)Cc2c1cccc2
• Title of publication: Intramolecular [1 + 2] and [3 + 2] Cycloaddition Reactions of Cyclopropenone Ketals
• Authors of publication: Paresma R. Patel; Dale L. Boger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8527 - 8529
• a: 8.8196 ± 0.0018 Å
• b: 11.018 ± 0.002 Å
• c: 15.998 ± 0.003 Å
• α: 90°
• β: 99.85 ± 0.03°
• γ: 90°
• Cell volume: 1531.7 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.089
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No