Information card for entry 2211387

Structure parameters

• Chemical name: 3-[6-(4-Methoxy-phenyl)-7H-[1,2,4]triazolo[3,4-b] [1,3,4]thiadiazin-3-yl]-propan-1-ol
• Formula: C14 H16 N4 O2 S
• Calculated formula: C14 H16 N4 O2 S
• SMILES: S1CC(=Nn2c1nnc2CCCO)c1ccc(OC)cc1
• Title of publication: 3-[6-(4-Methoxyphenyl)-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: o5770 - o5772
• a: 7.6166 ± 0.0007 Å
• b: 12.8582 ± 0.0012 Å
• c: 15.9198 ± 0.0013 Å
• α: 90°
• β: 111.228 ± 0.004°
• γ: 90°
• Cell volume: 1453.3 ± 0.2 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: 0.0703
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes