Information card for entry 1570328

Structure parameters

• Formula: C13 H10 F N O6 S
• Calculated formula: C13 H10 F N O6 S
• Title of publication: <i>para</i>-Selective dearomatization of phenols by I(i)/I(iii) catalysis-based fluorination.
• Authors of publication: Stünkel, Timo; Siebold, Kathrin; Okumatsu, Daichi; Murata, Kazuki; Ruyet, Louise; Daniliuc, Constantin G.; Gilmour, Ryan
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 46
• Pages of publication: 13574 - 13580
• a: 6.7822 ± 0.0001 Å
• b: 15.6869 ± 0.0003 Å
• c: 6.8577 ± 0.0001 Å
• α: 90°
• β: 108.443 ± 0.001°
• γ: 90°
• Cell volume: 692.13 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: single crystal
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No