Information card for entry 7249195

Structure parameters

• Formula: C18 H11 Br N2 O
• Calculated formula: C18 H11 Br N2 O
• Title of publication: Crystal structure, spectroscopy, DFT, and thermal studies of 3-cyano-2(1H)-pyridones as potential anticancer agents
• Authors of publication: Hurtado-Rodríguez, Diana; Becerra, Diana; Rojas, Hugo; Gómez Castaño, Jovanny A.; Macías, Mario A.; Castillo, Juan-Carlos
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 34
• Pages of publication: 24928 - 24941
• a: 18.7005 ± 0.0014 Å
• b: 14.5206 ± 0.0012 Å
• c: 34.471 ± 0.002 Å
• α: 90°
• β: 104.606 ± 0.008°
• γ: 90°
• Cell volume: 9057.8 ± 1.2 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: 0.1406
• Residual factor for significantly intense reflections: 0.1039
• Weighted residual factors for significantly intense reflections: 0.3029
• Weighted residual factors for all reflections included in the refinement: 0.3747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No