Information card for entry 2216479

Structure parameters

• Chemical name: 2-Methyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-ylmethylsulfanyl]- 1,3,4-thiadiazole
• Formula: C13 H12 N4 O S2
• Calculated formula: C13 H12 N4 O S2
• SMILES: o1nc(nc1CSc1sc(C)nn1)c1ccccc1C
• Title of publication: 2-Methyl-5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-ylmethylsulfanyl]-1,3,4-thiadiazole
• Authors of publication: Wang, Pin-Liang; Li, Hai-Ling; Kang, Si-Shun; Zeng, Hai-Shu; Wang, Hai-bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4586 - o4586
• a: 10.309 ± 0.002 Å
• b: 12.992 ± 0.003 Å
• c: 10.6 ± 0.002 Å
• α: 90°
• β: 100.63 ± 0.03°
• γ: 90°
• Cell volume: 1395.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1059
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes