Information card for entry 2220830

Structure parameters

• Chemical name: 5-(2-Methoxybenzyl)-4-(2-methoxyphenyl)-4<i>H</i>-1,2,4-triazol-3-ol
• Formula: C17 H17 N3 O3
• Calculated formula: C17 H17 N3 O3
• SMILES: O=C1N(C(=NN1)Cc1c(OC)cccc1)c1c(OC)cccc1
• Title of publication: 5-(2-Methoxybenzyl)-4-(2-methoxyphenyl)-4<i>H</i>-1,2,4-triazol-3-ol
• 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: o329
• a: 7.4941 ± 0.0012 Å
• b: 8.373 ± 0.0013 Å
• c: 24.77 ± 0.004 Å
• α: 90°
• β: 97.455 ± 0.002°
• γ: 90°
• Cell volume: 1541.1 ± 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: 0.0408
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes