Information card for entry 2216015

Structure parameters

• Chemical name: 2-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl}-5-methyl- 1,3,4-thiadiazole
• Formula: C12 H9 Cl N4 O S2
• Calculated formula: C12 H9 Cl N4 O S2
• SMILES: Clc1ccc(c2nc(on2)CSc2sc(nn2)C)cc1
• Title of publication: 2-{[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl}-5-methyl-1,3,4-thiadiazole
• Authors of publication: Wang, Pin-liang; 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: 11
• Pages of publication: o4411 - o4411
• a: 5.857 ± 0.001 Å
• b: 27.104 ± 0.005 Å
• c: 9.026 ± 0.002 Å
• α: 90°
• β: 102.85 ± 0.03°
• γ: 90°
• Cell volume: 1397 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0944
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes