Information card for entry 2208028

Structure parameters

• Chemical name: 3-(4-Ethoxyphenyl)-6-(4-methoxyphenyl)-7H-1,2,4- triazolo[3,4-b][1,3,4]thiadiazine
• Formula: C19 H18 N4 O2 S
• Calculated formula: C19 H18 N4 O2 S
• SMILES: S1CC(=Nn2c1nnc2c1ccc(OCC)cc1)c1ccc(OC)cc1
• Title of publication: 3-(4-Ethoxyphenyl)-6-(4-methoxyphenyl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Authors of publication: San-Nu Zhou; Li-Xue Zhang; Jian-Yu Jin; Mao-lin Hu; An-Jiang Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o563 - o564
• a: 11.1834 ± 0.0008 Å
• b: 13.7038 ± 0.001 Å
• c: 15.8307 ± 0.0009 Å
• α: 90°
• β: 133.27 ± 0.003°
• γ: 90°
• Cell volume: 1766.5 ± 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: 0.0586
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes