Information card for entry 7157583

Structure parameters

• Formula: C10 H9 F3 O3 S
• Calculated formula: C10 H9 F3 O3 S
• SMILES: S(C(=O)c1cc(OC)c(OC)cc1)C(F)(F)F
• Title of publication: Synthesis of trifluoromethylthioesters from aldehydes via a visible light-promoted radical process.
• Authors of publication: Wang, Meng-Yue; Zhu, Xue-Qing; Zhang, Xing-Long; Guo, Rui-Li; Jia, Qiong; Wang, Yong-Qiang
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 30
• Pages of publication: 5918 - 5926
• a: 4.837 ± 0.0016 Å
• b: 12.644 ± 0.004 Å
• c: 18.82 ± 0.007 Å
• α: 90°
• β: 91.7 ± 0.006°
• γ: 90°
• Cell volume: 1150.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No