Information card for entry 7156106

Structure parameters

• Formula: C17 H12 O3 S
• Calculated formula: C17 H12 O3 S
• SMILES: S(c1ccc(OC)cc1)c1cccc2c1C(=O)C=CC2=O
• 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: 9.0948 ± 0.0007 Å
• b: 20.0144 ± 0.0016 Å
• c: 7.8362 ± 0.0006 Å
• α: 90°
• β: 106.353 ± 0.009°
• γ: 90°
• Cell volume: 1368.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0754
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.1666
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No