Information card for entry 7156113

Structure parameters

• Formula: C11 H5 F3 O2 S
• Calculated formula: C11 H5 F3 O2 S
• SMILES: S(c1cccc2c1C(=O)C=CC2=O)C(F)(F)F
• 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: 19.2151 ± 0.0006 Å
• b: 7.8797 ± 0.0002 Å
• c: 7.1525 ± 0.0002 Å
• α: 90°
• β: 97.718 ± 0.003°
• γ: 90°
• Cell volume: 1073.14 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.1866
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No