Information card for entry 2222464

Structure parameters

• Chemical name: 2-[4-(4-Methoxyphenyl)-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazol-3-yl]phenol
• Formula: C20 H16 N4 O2
• Calculated formula: C20 H16 N4 O2
• SMILES: Oc1c(c2n(c(nn2)c2ccccn2)c2ccc(OC)cc2)cccc1
• Title of publication: 2-[4-(4-Methoxyphenyl)-5-(2-pyridyl)-4<i>H</i>-1,2,4-triazol-3-yl]phenol
• Authors of publication: Zhu, Mei-An; Liu, Zhao-Di; Zhang, Shu-Ping; Wei, Ying; Shao, Si-Chang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1690
• a: 10.0842 ± 0.0009 Å
• b: 10.4903 ± 0.0009 Å
• c: 16.7214 ± 0.0014 Å
• α: 90°
• β: 94.658 ± 0.002°
• γ: 90°
• Cell volume: 1763.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes