Information card for entry 4102855

Structure parameters

• Formula: C8 H8 O2
• Calculated formula: C8 H8 O2
• SMILES: O=C1[C@H]2[C@H]3O[C@H](C=C3)[C@H]2C1
• Title of publication: Cyclobutenone as a Highly Reactive Dienophile: Expanding Upon Diels-Alder Paradigms
• Authors of publication: Xiaohua Li; Samuel J. Danishefsky
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11004 - 11005
• a: 6.946 ± 0.0006 Å
• b: 8.9632 ± 0.0008 Å
• c: 10.3522 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 644.51 ± 0.1 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 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: 0.0368
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No