Information card for entry 2220906

Structure parameters

• Chemical name: 4-(3-Methoxyphenyl)-3-[2-(4-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)CCc1ccc(OC)cc1)c1cc(OC)ccc1
• Title of publication: 4-(3-Methoxyphenyl)-3-[2-(4-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: o387
• a: 26.784 ± 0.004 Å
• b: 14.824 ± 0.002 Å
• c: 8.1108 ± 0.0011 Å
• α: 90°
• β: 96.522 ± 0.003°
• γ: 90°
• Cell volume: 3199.5 ± 0.8 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: 0.0772
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 0.929
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes