Information card for entry 4026568

Structure parameters

• Formula: C17 H13 F3 O3 S
• Calculated formula: C17 H13 F3 O3 S
• SMILES: S(=O)(=O)([C@H]1[C@@H]([C@H]1C(=O)c1ccccc1)C(F)(F)F)c1ccccc1.S(=O)(=O)([C@@H]1[C@H]([C@@H]1C(=O)c1ccccc1)C(F)(F)F)c1ccccc1
• Title of publication: β-(Trifluoromethyl)vinyl Sulfonium Salts: Preparation and Reactions with Active Methylene and Methenyl Compounds
• Authors of publication: Hao Lin; Qilong Shen; Long Lu
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7359 - 7369
• a: 5.5102 ± 0.0012 Å
• b: 21.666 ± 0.005 Å
• c: 13.819 ± 0.003 Å
• α: 90°
• β: 93.434 ± 0.003°
• γ: 90°
• Cell volume: 1646.8 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No