Information card for entry 7240853

Structure parameters

• Chemical name: Ortho-quinones with a ?click? and a pronounced structure – redox – biological activity relationship.
• Formula: C19 H12 F N O2
• Calculated formula: C19 H12 F N O2
• SMILES: O(C1=C/C(=N\c2ccc(F)cc2)c2c(C1=O)cccc2)CC#C
• 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: 12.4338 ± 0.0017 Å
• b: 7.7886 ± 0.0011 Å
• c: 15.693 ± 0.002 Å
• α: 90°
• β: 92.992 ± 0.005°
• γ: 90°
• Cell volume: 1517.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1416
• Weighted residual factors for all reflections included in the refinement: 0.1542
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No