Information card for entry 4032662

Structure parameters

• Formula: C13 H16 O3
• Calculated formula: C13 H16 O3
• SMILES: O=C1[C@H]2[C@@H]([C@@H]3[C@]([C@H]1OC3=O)(C)C=C2)C(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: 7.2003 ± 0.0002 Å
• b: 8.4682 ± 0.0002 Å
• c: 9.4258 ± 0.0003 Å
• α: 90°
• β: 91.1279 ± 0.0017°
• γ: 90°
• Cell volume: 574.61 ± 0.03 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0509
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for all reflections: 0.1564
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No