Information card for entry 2214736

Structure parameters

• Common name: 459.0(10)
• Chemical name: 3-(4-Methoxyphenethyl)-4-(2-methoxyphenyl)-1H-1,2,4-triazole-5(4H)-thione
• Formula: C18 H19 N3 O2 S
• Calculated formula: C18 H19 N3 O2 S
• SMILES: COc1ccccc1N1C(=S)NN=C1CCc1ccc(cc1)OC
• Title of publication: 3-(4-Methoxyphenethyl)-4-(2-methoxyphenyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Ghulam Qadeer; Muhammad Hanif; Nasim Hasan Rama; Wai-Yeung Wong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3502 - o3502
• a: 8.3664 ± 0.0004 Å
• b: 19.2172 ± 0.001 Å
• c: 11.28 ± 0.0006 Å
• α: 90°
• β: 102.133 ± 0.001°
• γ: 90°
• Cell volume: 1773.07 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0374
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes