Information card for entry 2219301

Structure parameters

• Common name: 3-Ethyl-6-{1-[4-(2-methylpropyl)phenyl]ethyl}-1,2,4- triazolo[3,4-b][1,3,4]thiadiazole
• Formula: C17 H22 N4 S
• Calculated formula: C17 H22 N4 S
• SMILES: s1c2nnc(n2nc1C(c1ccc(cc1)CC(C)C)C)CC
• Title of publication: 3-Ethyl-6-{1-[4-(2-methylpropyl)phenyl]ethyl}-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; Sujith, K. V.; Patil, P. S.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1838 - o1839
• a: 11.4341 ± 0.0005 Å
• b: 9.1939 ± 0.0004 Å
• c: 30.987 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3257.5 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0852
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes