Information card for entry 1545136

Structure parameters

• Formula: C11 H6 Br F3 O3 S
• Calculated formula: C11 H6 Br F3 O3 S
• SMILES: Brc1cc(OC)c2oc(=O)c(SC(F)(F)F)cc2c1
• 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: 13.9189 ± 0.0005 Å
• b: 13.9189 ± 0.0005 Å
• c: 12.9169 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2502.47 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0591
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No