Information card for entry 4032654

Structure parameters

• Formula: C22 H36 O4 Si
• Calculated formula: C22 H36 O4 Si
• SMILES: [Si](O[C@@H]1[C@]2([C@@H]3[C@H](OC(=O)C)C(C[C@@H]3[C@H](C=C2)C1=O)(C)C)C)(C)(C)C(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: 25.6494 ± 0.0007 Å
• b: 14.1949 ± 0.0004 Å
• c: 6.2343 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2269.85 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for all reflections: 0.1019
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No