Information card for entry 7243433

Structure parameters

• Formula: C25 H23 N3 O3 Se
• Calculated formula: C25 H23 N3 O3 Se
• SMILES: [Se](c1ccccc1)Cc1nnn(c1)CC1C(OC2=C(C(=O)C(=O)c3c2cccc3)C1)(C)C
• Title of publication: It takes two to tango: synthesis of cytotoxic quinones containing two redox active centers with potential antitumor activity
• Authors of publication: Lima, Daisy J. B.; Almeida, Renata G.; Jardim, Guilherme A. M.; Barbosa, Breno P. A.; Santos, Augusto C. C.; Valença, Wagner O.; Scheide, Marcos R.; Gatto, Claudia C.; de Carvalho, Guilherme G. C.; Costa, Pedro M. S.; Pessoa, Claudia; Pereira, Cynthia L. M.; Jacob, Claus; Braga, Antonio L.; da Silva Júnior, Eufrânio N.
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2021
• a: 9.364 ± 0.002 Å
• b: 10.472 ± 0.002 Å
• c: 12.433 ± 0.003 Å
• α: 72.327 ± 0.005°
• β: 75.582 ± 0.005°
• γ: 80.655 ± 0.005°
• Cell volume: 1120.1 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1367
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No