Information card for entry 7240850

Structure parameters

• Chemical name: Ortho-quinones with a ?click? and a pronounced structure – redox – biological activity relationship.
• Formula: C19 H12 Br N O2
• Calculated formula: C19 H12 Br N O2
• SMILES: Brc1ccc(/N=C2\C=C(OCC#C)C(=O)c3c2cccc3)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: 16.8522 ± 0.0014 Å
• b: 11.2852 ± 0.001 Å
• c: 8.2232 ± 0.0009 Å
• α: 90°
• β: 91.868 ± 0.009°
• γ: 90°
• Cell volume: 1563.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.2113
• Residual factor for significantly intense reflections: 0.1325
• Weighted residual factors for significantly intense reflections: 0.3699
• Weighted residual factors for all reflections included in the refinement: 0.4225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.229
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No