Information card for entry 7250042

Structure parameters

• Formula: C13 H13 N6 O3
• Calculated formula: C13 H13 N6 O3
• Title of publication: Utility of 6-aza-2-thiothymine in the synthesis of novel [1,2,4]triazolo[4,3-b][1,2,4]triazin-7-one derivatives: synthesis, structure elucidation, molecular docking and in vitro anti-lung cancer activity
• Authors of publication: Kamel, Monica G.; Sroor, Farid M.; Mahmoud, Khaled; Shafey, Heba I.; Hassaneen, Hamdi M.; Vendier, Laure
• Journal of publication: RSC Advances
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 6015 - 6031
• a: 8.0047 ± 0.0003 Å
• b: 21.1874 ± 0.0006 Å
• c: 8.0296 ± 0.0003 Å
• α: 90°
• β: 104.314 ± 0.004°
• γ: 90°
• Cell volume: 1319.53 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections: 0.1294
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9825
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No