Information card for entry 7240854

Structure parameters

• Chemical name: Ortho-quinones with a ?click? and a pronounced structure ‒ redox ‒ biological activity relationship.
• Formula: C17 H12 O3 S
• Calculated formula: C17 H12 O3 S
• SMILES: S(C1=CC(=O)C(=O)c2c1cccc2)c1ccc(OC)cc1
• Title of publication: Synthesis of quinone imine and sulphur-containing compounds with antitumor and trypanocidal activities: redox and biological implications
• Authors of publication: Almeida, Renata G.; Valença, Wagner O.; Rosa, Luísa G.; de Simone, Carlos A.; de Castro, Solange L.; Barbosa, Juliana M. C.; Pinheiro, Daniel P.; Paier, Carlos R. K.; de Carvalho, Guilherme G. C.; Pessoa, Claudia; Goulart, Marilia O. F.; Kharma, Ammar; da Silva Júnior, Eufrânio N.
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2020
• a: 6.9084 ± 0.0004 Å
• b: 9.133 ± 0.0005 Å
• c: 10.977 ± 0.0004 Å
• α: 87.642 ± 0.004°
• β: 83.261 ± 0.004°
• γ: 88.355 ± 0.004°
• Cell volume: 687.02 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0779
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No