Information card for entry 1545490

Structure parameters

• Chemical name: 3-[(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-4-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-thione
• Formula: C15 H17 N5 S
• Calculated formula: C15 H17 N5 S
• SMILES: C1(=S)N(C(Cn2c(cc(C)n2)C)=NN1)c1cccc(c1)C
• Title of publication: 3-[(3,5-Dimethyl-1<i>H</i>-pyrazol-1-yl)methyl]-4-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-1,2,4-triazole-5-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: x170153
• a: 7.9322 ± 0.0002 Å
• b: 15.2415 ± 0.0004 Å
• c: 13.6694 ± 0.0004 Å
• α: 90°
• β: 106.316 ± 0.001°
• γ: 90°
• Cell volume: 1586.06 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0913
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes