Information card for entry 1545208

Structure parameters

• Formula: C14 H7 F3 O2 S
• Calculated formula: C14 H7 F3 O2 S
• SMILES: S(c1cc2c(oc1=O)ccc1ccccc21)C(F)(F)F
• Title of publication: Silver-Mediated Oxidative Decarboxylative Trifluoromethylthiolation of Coumarin-3-carboxylic Acids.
• Authors of publication: Li, Minghao; Petersen, Jeffrey L.; Hoover, Jessica M.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 3
• Pages of publication: 638 - 641
• a: 7.207 ± 0.0003 Å
• b: 12.3158 ± 0.0006 Å
• c: 13.4327 ± 0.0006 Å
• α: 90°
• β: 93.4145 ± 0.0012°
• γ: 90°
• Cell volume: 1190.17 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0383
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No