Information card for entry 4133204

Structure parameters

• Formula: C12 H17 F3 O5 S Si
• Calculated formula: C12 H17 F3 O5 S Si
• SMILES: [Si](C1=C(OS(=O)(=O)C(F)(F)F)C=CC(OC)(C1=O)C)(C)(C)C
• Title of publication: Cyclohexenynone Precursors: Preparation via Oxidative Dearomatization Strategy and Reactivity.
• Authors of publication: Qiu, Dachuan; Shi, Jiarong; Guo, Qianyu; Xu, Qiuxia; Li, Baosheng; Li, Yang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 41
• Pages of publication: 13214 - 13218
• a: 13.9317 ± 0.0007 Å
• b: 11.1577 ± 0.0004 Å
• c: 11.7175 ± 0.0005 Å
• α: 90°
• β: 112.171 ± 0.006°
• γ: 90°
• Cell volume: 1686.76 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No