Information card for entry 1564327

Structure parameters

• Formula: C13 H14 F4 O2 S
• Calculated formula: C13 H14 F4 O2 S
• SMILES: S(=O)(=O)(F)/C(C(C)(C)C)=C(\C(F)(F)F)c1ccccc1
• Title of publication: Radical-Mediated Vicinal Addition of Alkoxysulfonyl/Fluorosulfonyl and Trifluoromethyl Groups to Aryl Alkyl Alkynes
• Authors of publication: Dong, Xinrui; Jiang, Wenhua; Hua, Dexiang; Wang, Xiaohui; Xu, Liang; Wu, Xiaoxing
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 11.1315 ± 0.0007 Å
• b: 8.3917 ± 0.0005 Å
• c: 15.5384 ± 0.001 Å
• α: 90°
• β: 109.425 ± 0.003°
• γ: 90°
• Cell volume: 1368.85 ± 0.15 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections included in the refinement: 0.0625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No