Information card for entry 2008608

Structure parameters

• Chemical name: 7-methyl-3-(2-methylphenyl)-1,2,4-triazolo-[3,4-b][1,3]benzothiazole
• Formula: C16 H13 N3 S
• Calculated formula: C16 H13 N3 S
• SMILES: s1c2cc(ccc2n2c1nnc2c1ccccc1C)C
• Title of publication: 7-Methyl-3-(2-methylphenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3]benzothiazole, (I), and 7-methyl-3-(4-methylphenyl)-1,2,4-triazolo[3,4-<i>b</i>][1,3]benzothiazole, (II)
• Authors of publication: Puviarasan, K.; Govindasamy, L.; Shanmuga Sundara Raj, S.; Velmurugan, D.; Jayanthi, G.; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 948 - 951
• a: 9.7934 ± 0.0002 Å
• b: 9.5005 ± 0.0001 Å
• c: 15.2958 ± 0.0001 Å
• α: 90°
• β: 102.297 ± 0.001°
• γ: 90°
• Cell volume: 1390.5 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.163
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes