Information card for entry 2211579

Structure parameters

• Chemical name: 5-(2-Hydroxyphenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-4H-1,2,4-triazole
• Formula: C22 H19 N3 O2
• Calculated formula: C22 H19 N3 O2
• SMILES: c1(c2ccc(cc2)C)nnc(c2c(cccc2)O)n1c1ccc(cc1)OC
• Title of publication: 5-(2-Hydroxyphenyl)-4-(4-methoxyphenyl)-3-(4-methylphenyl)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Zhang, Shu-Ping; Yang, Song; Zou, Ying; Li, Hui-Quan; Shao, Si-Chang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5395 - o5396
• a: 9.5954 ± 0.0004 Å
• b: 12.4637 ± 0.0005 Å
• c: 15.875 ± 0.0006 Å
• α: 90.9566 ± 0.0006°
• β: 103.209 ± 0.0006°
• γ: 90.4278 ± 0.0006°
• Cell volume: 1847.94 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes