Information card for entry 2311307

Structure parameters

• Chemical name: 3-Benzylsulfanyl-6-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazole
• Formula: C14 H11 N5 O S2
• Calculated formula: C14 H11 N5 O S2
• SMILES: s1c(nn2c1nnc2SCc1ccccc1)c1noc(C)c1
• Title of publication: Crystal structure of 3-benzyl-sulfanyl-6-(5-methyl-1,2-oxazol-3-yl)-1,2,4-triazolo[3,4-b][1,3,4]thia-diazole.
• Authors of publication: Vaarla, Krishnaiah; Rao, V. Rajeswar; Akkurt, Mehmet
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 11
• Pages of publication: o809 - 10
• a: 16.271 ± 0.005 Å
• b: 5.3804 ± 0.0013 Å
• c: 16.7 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1462 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No