Information card for entry 4133205

Structure parameters

• Formula: C16 H16 F3 N O4 S
• Calculated formula: C16 H16 F3 N O4 S
• SMILES: S(=O)(=O)(N(C1=C[C@@](C(=O)C=C1)(OC)C)c1ccc(cc1)C)C(F)(F)F
• 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: 8.6308 ± 0.0007 Å
• b: 13.3546 ± 0.0012 Å
• c: 15.575 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1795.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1074
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1695
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No