Information card for entry 1545217

Structure parameters

• Formula: C19 H13 F3 O4 S2
• Calculated formula: C19 H13 F3 O4 S2
• SMILES: [S+]1(c2c(Oc3c1cccc3)cccc2)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis of o-Aryloxy Triarylsulfonium Salts via Aryne Insertion into Diaryl Sulfoxides.
• Authors of publication: Li, Xiaojin; Sun, Yan; Huang, Xin; Zhang, Lei; Kong, Lichun; Peng, Bo
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 838 - 841
• a: 9.249 ± 0.0002 Å
• b: 10.7437 ± 0.0003 Å
• c: 19.2145 ± 0.0004 Å
• α: 90°
• β: 95.804 ± 0.002°
• γ: 90°
• Cell volume: 1899.53 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1214
• Residual factor for significantly intense reflections: 0.0886
• Weighted residual factors for significantly intense reflections: 0.2146
• Weighted residual factors for all reflections included in the refinement: 0.2345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.387
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No