Information card for entry 4133206

Structure parameters

• Formula: C12 H17 F3 O5 S Si
• Calculated formula: C12 H17 F3 O5 S Si
• 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: 11.8908 ± 0.0004 Å
• b: 14.2458 ± 0.0005 Å
• c: 9.8084 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1661.48 ± 0.1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0506
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No