Information card for entry 4102604

Structure parameters

• Formula: C20 H24 O3
• Calculated formula: C20 H24 O3
• SMILES: O1C2(OCC(C1)(C)C)C=C1[C@H]([C@@]2(C=O)C)CCc2c1cccc2.O1C2(OCC(C1)(C)C)C=C1[C@@H]([C@]2(C=O)C)CCc2c1cccc2
• 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: 30.462 ± 0.006 Å
• b: 8.0445 ± 0.0016 Å
• c: 16.349 ± 0.003 Å
• α: 90°
• β: 122.21 ± 0.03°
• γ: 90°
• Cell volume: 3389.8 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1712
• Weighted residual factors for all reflections included in the refinement: 0.1826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No