Information card for entry 2208590

Structure parameters

• Chemical name: 3-[6-(4-Bromophenyl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazin-3-yl]propanol
• Formula: C13 H13 Br N4 O S
• Calculated formula: C13 H13 Br N4 O S
• SMILES: Brc1ccc(cc1)C1=Nn2c(SC1)nnc2CCCO
• Title of publication: 3-[6-(4-Bromophenyl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-3-yl]propanol
• 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: 4
• Pages of publication: o1224 - o1225
• a: 6.9002 ± 0.0004 Å
• b: 15.74 ± 0.001 Å
• c: 25.533 ± 0.001 Å
• α: 90°
• β: 91.132 ± 0.001°
• γ: 90°
• Cell volume: 2772.6 ± 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: 0.0435
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No