Information card for entry 4022456

Structure parameters

• Formula: C11 H14 O2
• Calculated formula: C11 H14 O2
• SMILES: O1[C@H]2[C@H]3C(=O)C[C@@H]1C=C2CCCC3.O1[C@@H]2[C@@H]3C(=O)C[C@H]1C=C2CCCC3
• Title of publication: A Synthetic Alternative to the Type-II Intramolecular 4 + 3 Cycloaddition Reaction
• Authors of publication: Richard S. Grainger; Richard B. Owoare; Patrizia Tisselli; Jonathan W. Steed
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2003
• Journal volume: 68
• Pages of publication: 7899 - 7902
• a: 22.1341 ± 0.0006 Å
• b: 7.6802 ± 0.0003 Å
• c: 11.0101 ± 0.0003 Å
• α: 90°
• β: 107.876 ± 0.002°
• γ: 90°
• Cell volume: 1781.3 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No