Information card for entry 2208093

Structure parameters

• Chemical name: 6-(4-Chlorophenyl)-3-(2-ethoxyphenyl)-7H-1,2,4-triazolo[3,4-b][1,3,4]thiadiazine
• Formula: C18 H15 Cl N4 O S
• Calculated formula: C18 H15 Cl N4 O S
• SMILES: Clc1ccc(cc1)C1=Nn2c(SC1)nnc2c1c(OCC)cccc1
• Title of publication: 6-(4-Chlorophenyl)-3-(2-ethoxyphenyl)-7<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazine
• Authors of publication: Jian-Yu Jin; Li-Xue Zhang; 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: 2
• Pages of publication: o713 - o714
• a: 12.8542 ± 0.0009 Å
• b: 13.3382 ± 0.0011 Å
• c: 10.3438 ± 0.0011 Å
• α: 90°
• β: 99.488 ± 0.002°
• γ: 90°
• Cell volume: 1749.2 ± 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: 0.0829
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes