Information card for entry 7156114

Structure parameters

• Formula: C21 H14 O4 S
• Calculated formula: C21 H14 O4 S
• SMILES: S(=O)(=O)(c1cccc2c1C(=O)c1c(C2=O)cccc1)Cc1ccccc1
• 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: 14.1466 ± 0.0018 Å
• b: 12.4232 ± 0.0017 Å
• c: 18.979 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3335.5 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No