Information card for entry 2211184

Structure parameters

• Chemical name: 6-(2,4-Difluorophenyl)-3-(4-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(=Nn2c1nnc2c1ccc(cc1)C)c1c(F)cc(F)cc1
• Title of publication: 6-(2,4-Difluorophenyl)-3-(4-methylphenyl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Authors of publication: Li-Xue Zhang; San-Nu Zhou; Jian-Yu Jin; Hong-Ping Xiao; An-Jiang Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5018 - o5019
• a: 12.0693 ± 0.0011 Å
• b: 13.0368 ± 0.0012 Å
• c: 10.4572 ± 0.0009 Å
• α: 90°
• β: 109.827 ± 0.002°
• γ: 90°
• Cell volume: 1547.9 ± 0.2 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: 0.0611
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes