Information card for entry 2220905

Structure parameters

• Chemical name: 4-(4-Methoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]-1<i>H</i>-1,2,4-triazol- 5(4<i>H</i>)-one
• Formula: C18 H19 N3 O3
• Calculated formula: C18 H19 N3 O3
• SMILES: O=C1N(C(=NN1)CCc1c(OC)cccc1)c1ccc(OC)cc1
• Title of publication: 4-(4-Methoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]-1<i>H</i>-1,2,4-triazol-5(4<i>H</i>)-one
• Authors of publication: Hanif, Muhammad; Qadeer, Ghulam; Rama, Nasim Hasan; Akhtar, Javeed; Helliwell, Madeleine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o429
• a: 12.5396 ± 0.0019 Å
• b: 9.184 ± 0.0014 Å
• c: 14.041 ± 0.002 Å
• α: 90°
• β: 96.613 ± 0.003°
• γ: 90°
• Cell volume: 1606.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0416
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes