Information card for entry 4032659

Structure parameters

• Formula: C9 H12 O3
• Calculated formula: C9 H12 O3
• SMILES: O[C@H]1C(=C[C@@H]2[C@H]([C@@H]1O)CC2=O)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: 8.2335 ± 0.00007 Å
• b: 8.68949 ± 0.00008 Å
• c: 23.6396 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1691.29 ± 0.03 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0405
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for all reflections: 0.1123
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0111
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No