Information card for entry 1544232

Structure parameters

• Formula: C25 H20 F3 N3 O4 S2
• Calculated formula: C25 H20 F3 N3 O4 S2
• SMILES: S(=O)(=O)(N1C[C@@]2(SC\1=N/c1ccccc1)[C@@H](C(F)(F)F)CCc1c2cccc1)c1ccc(N(=O)=O)cc1.S(=O)(=O)(N1C[C@]2(SC\1=N/c1ccccc1)[C@H](C(F)(F)F)CCc1c2cccc1)c1ccc(N(=O)=O)cc1
• Title of publication: The dual role of thiourea in the thiotrifluoromethylation of alkenes.
• Authors of publication: Ricci, Paolo; Khotavivattana, Tanatorn; Pfeifer, Lukas; Médebielle, Maurice; Morphy, John Richard; Gouverneur, Véronique
• Journal of publication: Chemical science
• Year of publication: 2017
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 1195 - 1199
• a: 6.848 ± 0.0001 Å
• b: 20.4301 ± 0.0003 Å
• c: 17.057 ± 0.0002 Å
• α: 90°
• β: 90.304 ± 0.0011°
• γ: 90°
• Cell volume: 2386.33 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0326
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for all reflections: 0.0824
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9995
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No