Information card for entry 2220273

Structure parameters

• Chemical name: 3-(3-Methoxybenzyl)-4-(2-methoxyphenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)- thione
• Formula: C17 H17 N3 O2 S
• Calculated formula: C17 H17 N3 O2 S
• SMILES: S=C1NN=C(N1c1c(OC)cccc1)Cc1cc(ccc1)OC
• Title of publication: 3-(3-Methoxybenzyl)-4-(2-methoxyphenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Hanif, Muhammad; Qadeer, Ghulam; Rama, Nasim Hasan; Ruzicka, Ales
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2345 - o2346
• a: 7.3941 ± 0.0003 Å
• b: 10.6459 ± 0.0005 Å
• c: 12.194 ± 0.0008 Å
• α: 68.841 ± 0.005°
• β: 74.317 ± 0.005°
• γ: 75.187 ± 0.005°
• Cell volume: 848.37 ± 0.08 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: 0.1509
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes