Information card for entry 2234945

Structure parameters

• Chemical name: 3-Ethyl-6-(4-fluorophenyl)-7<i>H</i>-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Formula: C12 H11 F N4 S
• Calculated formula: C12 H11 F N4 S
• SMILES: S1CC(=Nn2c1nnc2CC)c1ccc(F)cc1
• Title of publication: 3-Ethyl-6-(4-fluorophenyl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Authors of publication: Jeyaseelan, S.; Devarajegowda, H. C.; Sathishkumar, R.; D'souza, Agnes Sylvia; D'souza, Alphonsus
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1860
• a: 13.322 ± 0.003 Å
• b: 13.017 ± 0.003 Å
• c: 7.1912 ± 0.0016 Å
• α: 90°
• β: 105.308 ± 0.004°
• γ: 90°
• Cell volume: 1202.8 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0475
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes