Information card for entry 4032656

Structure parameters

• Formula: C23 H26 O5
• Calculated formula: C23 H26 O5
• SMILES: O=C1[C@@H]2C=C[C@@H]3[C@H]([C@@]2([C@H]1OC(=O)c1ccccc1)C)[C@H](OC(=O)C)C(C3)(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: 8.9344 ± 0.0002 Å
• b: 15.4099 ± 0.0003 Å
• c: 14.9268 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2055.1 ± 0.07 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: 0.0461
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for all reflections: 0.1117
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0364
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No