Information card for entry 1546520

Structure parameters

• Formula: C21 H13 F3 O S
• Calculated formula: C21 H13 F3 O S
• SMILES: s1c2c(c(C(=O)c3ccc4ccccc4c3)c1CC(F)(F)F)cccc2
• Title of publication: Visible-Light-Induced Oxidant and Metal-Free Dehydrogenative Cascade Trifluoromethylation and Oxidation of 1,6-Enynes with Water
• Authors of publication: jana, sadhan; Verma, Ajay; Kadu, Rahul Vilasrao; KUMAR, SANGIT
• Journal of publication: Chem. Sci.
• Year of publication: 2017
• a: 5.4622 ± 0.0003 Å
• b: 15.8611 ± 0.001 Å
• c: 19.1121 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1655.81 ± 0.16 ų
• Cell temperature: 139 ± 2 K
• Ambient diffraction temperature: 139 ± 2 K
• Number of distinct elements: 5
• 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: 0.064
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No