Information card for entry 7243434

Structure parameters

• Formula: C16 H15 N3 O3
• Calculated formula: C16 H15 N3 O3
• SMILES: O1C2=C(CC(CN=N#N)C1(C)C)C(=O)C(=O)c1ccccc21
• 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: 7.89 ± 0.004 Å
• b: 9.75 ± 0.005 Å
• c: 9.847 ± 0.005 Å
• α: 96.739 ± 0.006°
• β: 103.567 ± 0.006°
• γ: 91.493 ± 0.006°
• Cell volume: 730.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1096
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No