Information card for entry 7240852

Structure parameters

• Chemical name: Ortho-quinones with a ?click? and a pronounced structure ‒ redox ‒ biological activity relationship.
• Formula: C21 H15 N O3
• Calculated formula: C21 H15 N O3
• SMILES: O(C1=C/C(=N\c2ccc(C(=O)C)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: 4.1895 ± 0.0007 Å
• b: 11.6796 ± 0.0019 Å
• c: 32.919 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1610.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No