Information card for entry 2214527

Structure parameters

• Chemical name: 3-(3,5-Dimethoxyphenyl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5(4H)-thione
• Formula: C17 H17 N3 O3 S
• Calculated formula: C17 H17 N3 O3 S
• SMILES: C1(=S)N(C(c2cc(cc(c2)OC)OC)=NN1)c1c(cccc1)OC
• Title of publication: 3-(3,5-Dimethoxyphenyl)-4-(2-methoxyphenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Ghulam Qadeer; Nasim Hasan Rama; Javeed Akhtar; Mohammad Azad Malik; James Raftery
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3629 - o3629
• a: 8.895 ± 0.0008 Å
• b: 9.351 ± 0.0008 Å
• c: 10.551 ± 0.0009 Å
• α: 94.365 ± 0.001°
• β: 102.452 ± 0.001°
• γ: 108.924 ± 0.001°
• Cell volume: 800.44 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0412
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes