Information card for entry 7156105

Structure parameters

• Formula: C15 H7 F3 O4 S
• Calculated formula: C15 H7 F3 O4 S
• SMILES: S(=O)(=O)(C(F)(F)F)c1c2c(C(=O)c3c(C2=O)cccc3)ccc1
• 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: 12.2391 ± 0.0003 Å
• b: 8.0497 ± 0.0002 Å
• c: 13.6415 ± 0.0004 Å
• α: 90°
• β: 91.602 ± 0.002°
• γ: 90°
• Cell volume: 1343.45 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No