Information card for entry 4032650

Structure parameters

• Formula: C10 H12 O2
• Calculated formula: C10 H12 O2
• SMILES: O1[C@@H]2[C@@]3([C@@H]([C@H](C=C[C@H]23)C)C1=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: 14.7787 ± 0.0004 Å
• b: 14.7787 ± 0.0004 Å
• c: 7.6213 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1441.56 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.111
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0274
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No