Information card for entry 7156104

Structure parameters

• Formula: C13 H8 F3 N O3 S
• Calculated formula: C13 H8 F3 N O3 S
• Title of publication: Direct sequential C-H iodination/organoyl-thiolation for the benzenoid A-ring modification of quinonoid deactivated systems: a new protocol for potent trypanocidal quinones.
• Authors of publication: Jardim, Guilherme A. M.; Oliveira, Willian X. C.; de Freitas, Rossimiriam P.; Menna-Barreto, Rubem F S; Silva, Thaissa L.; Goulart, Marilia O. F.; da Silva Júnior, Eufrânio N
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2018
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 1686 - 1691
• a: 4.7875 ± 0.0004 Å
• b: 10.5072 ± 0.0009 Å
• c: 14.2488 ± 0.0015 Å
• α: 71.68 ± 0.009°
• β: 88.646 ± 0.008°
• γ: 76.869 ± 0.007°
• Cell volume: 661.76 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1408
• Residual factor for significantly intense reflections: 0.118
• Weighted residual factors for significantly intense reflections: 0.2534
• Weighted residual factors for all reflections included in the refinement: 0.2653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.334
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No