Information card for entry 2204705

Structure parameters

• Chemical name: 6-(2,4-Difluorophenyl)-3-(2-methylphenyl)-7H-1,2,4- triazolo[3,4-b][1,3,4]thiadiazine
• Formula: C17 H12 F2 N4 S
• Calculated formula: C17 H12 F2 N4 S
• SMILES: S1CC(=Nn2c1nnc2c1cc(ccc1)C)c1c(F)cc(F)cc1
• Title of publication: 6-(2,4-Difluorophenyl)-3-(3-methylphenyl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Authors of publication: Guang-Qi Xiang; Li-Xue Zhang; An-Jiang Zhang; Xiao-Qing Cai; Mao-Lin Hu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o2249 - o2251
• a: 15.4067 ± 0.0015 Å
• b: 13.3329 ± 0.0013 Å
• c: 7.7173 ± 0.0007 Å
• α: 90°
• β: 103.117 ± 0.002°
• γ: 90°
• Cell volume: 1543.9 ± 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: 0.0958
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1801
• Weighted residual factors for all reflections included in the refinement: 0.1949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.286
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes