Information card for entry 7155889

Structure parameters

• Chemical name: ethyl 3-hydroxy-5-methyl-2-(4-(<i>m</i>-tolyl)-1<i>H</i>-1,2,3-triazol-1-yl)-[1,1'-\ biphenyl]-4- carboxylate
• Formula: C25 H23 N3 O3
• Calculated formula: C25 H23 N3 O3
• SMILES: c1(c(c(c(cc1C)c1ccccc1)n1nnc(c2cc(ccc2)C)c1)O)C(=O)OCC
• Title of publication: A Convenient Synthesis of 1-Aryl-1H-1,2,3-triazoles from Aliphatic Substrates
• Authors of publication: Wang, Qiang; Shi, Xiaonan; Zhang, Xinying; Fan, Xuesen
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 9.4549 ± 0.0011 Å
• b: 10.764 ± 0.0012 Å
• c: 21.279 ± 0.003 Å
• α: 90°
• β: 98.778 ± 0.002°
• γ: 90°
• Cell volume: 2140.3 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1068
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No