Information card for entry 2207669

Structure parameters

• Chemical name: 3-(4-Chlorophenyl)-6-(2,4-difluorophenyl)-7H-1,2,4- triazolo[3,4-b][1,3,4]thiadiazine
• Formula: C16 H9 Cl F2 N4 S
• Calculated formula: C16 H9 Cl F2 N4 S
• SMILES: S1CC(=Nn2c1nnc2c1ccc(Cl)cc1)c1c(F)cc(F)cc1
• Title of publication: 3-(4-Chlorophenyl)-6-(2,4-difluorophenyl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Authors of publication: Li-Xue Zhang; Jian-Yu Jin; San-Nu Zhou; Hong-Ping Xiao; An-Jiang Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 12
• Pages of publication: o4340 - o4342
• a: 11.892 ± 0.002 Å
• b: 12.962 ± 0.001 Å
• c: 10.43 ± 0.001 Å
• α: 90°
• β: 108.8 ± 0.01°
• γ: 90°
• Cell volume: 1521.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0401
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes