Information card for entry 2219886

Structure parameters

• Chemical name: 5-(3-Methoxyphenethyl)-4-(2-methoxyphenyl)-4<i>H</i>-1,2,4-triazol-3-ol
• Formula: C18 H19 N3 O3
• Calculated formula: C18 H19 N3 O3
• SMILES: O(C)c1cccc(c1)CCc1n(c(O)nn1)c1ccccc1OC
• Title of publication: 5-(3-Methoxyphenethyl)-4-(2-methoxyphenyl)-4<i>H</i>-1,2,4-triazol-3-ol
• Authors of publication: Hanif, Muhammad; Qadeer, Ghulam; Rama, Nasim Hasan; Wong, Wai-Yeung
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2180
• a: 10.503 ± 0.0011 Å
• b: 14.1172 ± 0.0014 Å
• c: 11.3226 ± 0.0011 Å
• α: 90°
• β: 98.192 ± 0.002°
• γ: 90°
• Cell volume: 1661.7 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes