Information card for entry 4032653

Structure parameters

• Formula: C18 H24 O5
• Calculated formula: C18 H24 O5
• SMILES: O([C@@H]1C(C[C@H]2[C@@H]1[C@]1(C=C[C@@H]2C(=O)[C@@H]1OC(=O)C)C)(C)C)C(=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: 7.43 ± 0.0003 Å
• b: 9.7667 ± 0.0003 Å
• c: 12.1277 ± 0.0003 Å
• α: 90°
• β: 92.279 ± 0.003°
• γ: 90°
• Cell volume: 879.37 ± 0.05 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: 0.0409
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for all reflections: 0.0926
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No