Information card for entry 2207762

Structure parameters

• Chemical name: 6-(4-fluorophenyl)-3-propyl-7H-1,2,4-triazolo[3,4-b][1,3,4] thiadiazine
• Formula: C13 H13 F N4 S
• Calculated formula: C13 H13 F N4 S
• SMILES: S1CC(=Nn2c1nnc2CCC)c1ccc(F)cc1
• Title of publication: 6-(4-Fluorophenyl)-3-propyl-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: 2006
• Journal volume: 62
• Journal issue: 1
• Pages of publication: o156 - o157
• a: 12.5849 ± 0.0009 Å
• b: 14.5963 ± 0.001 Å
• c: 7.2955 ± 0.0005 Å
• α: 90°
• β: 101.825 ± 0.001°
• γ: 90°
• Cell volume: 1311.69 ± 0.16 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: 0.0715
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes