Information card for entry 2211322

Structure parameters

• Formula: C13 H12 Cl2 N4 O S
• Calculated formula: C13 H12 Cl2 N4 O S
• SMILES: Clc1cc(Cl)c(cc1)C1=Nn2c(SC1)nnc2CCCO
• Title of publication: 3-[6-(2,4-Dichlorophenyl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-3-yl]propan-1-ol
• Authors of publication: Kai-Huang Zou; Li-Xue Zhang; Jian-Yu Jin; Hong-Ping Xiao; Jing Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5779 - o5780
• a: 8.1605 ± 0.0007 Å
• b: 8.5239 ± 0.0008 Å
• c: 11.281 ± 0.0009 Å
• α: 95.237 ± 0.002°
• β: 105.34 ± 0.002°
• γ: 101.205 ± 0.002°
• Cell volume: 733.82 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes