Information card for entry 2216058

Structure parameters

• Chemical name: 2-Methyl-5-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-ylmethylsulfanyl}- 1,3,4-thiadiazole
• Formula: C13 H12 N4 O3 S3
• Calculated formula: C13 H12 N4 O3 S3
• SMILES: s1c(nnc1SCc1onc(n1)c1ccc(S(=O)(=O)C)cc1)C
• Title of publication: 2-Methyl-5-{3-[4-(methylsulfonyl)phenyl]-1,2,4-oxadiazol-5-ylmethylsulfanyl}-1,3,4-thiadiazole
• Authors of publication: Wang, Pin-Liang; Zeng, Hai-Shu; Kang, Si-Shun; Li, Hai-Ling; Wang, Hai-Bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: o4356 - o4356
• a: 12.365 ± 0.003 Å
• b: 15.956 ± 0.003 Å
• c: 8.24 ± 0.0016 Å
• α: 90°
• β: 108.26 ± 0.03°
• γ: 90°
• Cell volume: 1543.9 ± 0.6 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: 0.0668
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes