Information card for entry 4102603

Structure parameters

• Formula: C14 H20 O3
• Calculated formula: C14 H20 O3
• SMILES: O1C2(OCC(C1)(C)C)C=C1[C@H]([C@@H]2C=O)CCC1.O1C2(OCC(C1)(C)C)C=C1[C@@H]([C@H]2C=O)CCC1
• 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: 7.6864 ± 0.0015 Å
• b: 10.286 ± 0.002 Å
• c: 10.406 ± 0.002 Å
• α: 109.63 ± 0.03°
• β: 106.62 ± 0.03°
• γ: 103.44 ± 0.03°
• Cell volume: 691.6 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1469
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1762
• Weighted residual factors for all reflections included in the refinement: 0.2118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No