Information card for entry 2216585

Structure parameters

• Chemical name: 3-(3-Methoxyphenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]- 1,2,4-oxadiazole
• Formula: C13 H12 N4 O2 S2
• Calculated formula: C13 H12 N4 O2 S2
• SMILES: s1c(nnc1SCc1onc(n1)c1cccc(OC)c1)C
• Title of publication: 3-(3-Methoxyphenyl)-5-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazole
• Authors of publication: Wang, Pin-liang; Zeng, Hai-shu; Li, Hai-ling; Kang, Si-shun; Wang, Hai-bo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4776 - o4776
• a: 6.139 ± 0.001 Å
• b: 9.89 ± 0.002 Å
• c: 12.658 ± 0.003 Å
• α: 72.45 ± 0.03°
• β: 85.91 ± 0.03°
• γ: 77.12 ± 0.03°
• Cell volume: 714.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0683
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes