Information card for entry 4034149

Structure parameters

• Formula: C18 H17 F3 O4 S2
• Calculated formula: C18 H17 F3 O4 S2
• SMILES: S(=O)(=O)(C(S(=O)(=O)c1ccccc1)C/C=C/CC(F)(F)F)c1ccccc1
• Title of publication: Metal-Free Visible-Light-Promoted Trifluoromethylation of Vinylcyclopropanes Using Pyrylium Salt as a Photoredox Catalyst.
• Authors of publication: Chandu, Palasetty; Ghosh, Krishna Gopal; Sureshkumar, Devarajulu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 13
• Pages of publication: 8771 - 8781
• a: 10.9214 ± 0.0003 Å
• b: 12.1231 ± 0.0004 Å
• c: 13.9512 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1847.16 ± 0.1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0331
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No