Information card for entry 1545500

Structure parameters

• Chemical name: 5-{[5-(4-Chlorophenyl)-3-methyl-1<i>H</i>-pyrazol-1-yl]methyl}-1,3,4-oxadiazole-2(3<i>H</i>)-thione
• Formula: C13 H11 Cl N4 O S
• Calculated formula: C13 H11 Cl N4 O S
• SMILES: Clc1ccc(c2n(nc(C)c2)CC2OC(=S)NN=2)cc1
• Title of publication: 5-{[5-(4-Chlorophenyl)-3-methyl-1<i>H</i>-pyrazol-1-yl]methyl}-1,3,4-oxadiazole-2(3<i>H</i>)-thione
• Authors of publication: Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Marzouk, Adel A.; Hawaiz, Farouq E.; Abdel-Rahman, Hamdy M.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 2
• Pages of publication: x170176
• a: 4.9309 ± 0.0002 Å
• b: 17.1173 ± 0.0008 Å
• c: 16.6517 ± 0.0007 Å
• α: 90°
• β: 91.189 ± 0.003°
• γ: 90°
• Cell volume: 1405.16 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1009
• Residual factor for significantly intense reflections: 0.0681
• Weighted residual factors for significantly intense reflections: 0.1742
• Weighted residual factors for all reflections included in the refinement: 0.195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes