Information card for entry 2208062

Structure parameters

• Chemical name: 6-(Biphenyl-4-yl)-3-(4-ethoxyphenyl)-7H-1,2,4- triazolo[3,4-b][1,3,4]thiadiazine
• Formula: C24 H20 N4 O S
• Calculated formula: C24 H20 N4 O S
• SMILES: S1CC(=Nn2c1nnc2c1ccc(OCC)cc1)c1ccc(c2ccccc2)cc1
• Title of publication: 6-(Biphenyl-4-yl)-3-(4-ethoxyphenyl)-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; Hong-Ping Xiao; An-Jiang Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o605 - o606
• a: 13.129 ± 0.001 Å
• b: 17.3638 ± 0.0013 Å
• c: 9.2648 ± 0.0007 Å
• α: 90°
• β: 101.189 ± 0.001°
• γ: 90°
• Cell volume: 2071.9 ± 0.3 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: 0.084
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.1536
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.191
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes