Information card for entry 4032665

Structure parameters

• Formula: C11 H12 O3
• Calculated formula: C11 H12 O3
• SMILES: O=C1O[C@@H]2[C@@]3([C@H]1[C@H]([C@@H]1[C@H](C2=O)[C@H]31)C)C
• Title of publication: Studies on the Photochemical Rearrangements of Enantiomerically Pure, Polysubstituted, and Variously Annulated Bicyclo[2.2.2]octenones.
• Authors of publication: Yan, Qiao; Bolte, Benoit; Bai, Yuhua; Banwell, Martin G.; Willis, Anthony C.; Carr, Paul D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 15
• Pages of publication: 8008 - 8022
• a: 6.9303 ± 0.0002 Å
• b: 7.7696 ± 0.0002 Å
• c: 8.6272 ± 0.0002 Å
• α: 90°
• β: 92.403 ± 0.002°
• γ: 90°
• Cell volume: 464.13 ± 0.02 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections: 0.1167
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0436
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No