Information card for entry 7128828

Structure parameters

• Formula: C21 H17 F3 O3 S
• Calculated formula: C21 H17 F3 O3 S
• SMILES: S(=O)(=O)(CC(O)(c1ccc(c2ccccc2)cc1)C(F)(F)F)c1ccccc1
• Title of publication: Electrochemical heterodifunctionalization of α-CF₃ alkenes to access α-trifluoromethyl-β-sulfonyl tertiary alcohols.
• Authors of publication: Ye, Zhi-Peng; Gao, Jie; Duan, Xin-Yu; Guan, Jian-Ping; Liu, Fang; Chen, Kai; Xiao, Jun-An; Xiang, Hao-Yue; Yang, Hua
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 71
• Pages of publication: 8969 - 8972
• a: 5.9954 ± 0.0002 Å
• b: 10.0675 ± 0.0004 Å
• c: 16.2734 ± 0.0007 Å
• α: 100.637 ± 0.0019°
• β: 95.0698 ± 0.0019°
• γ: 103.261 ± 0.0019°
• Cell volume: 930.81 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No