Information card for entry 2216587

Structure parameters

• Common name: 1,2,3-triazole
• Chemical name: 1-{5-Methyl-1-[8-(trifluoromethyl)quinolin-4-yl]-1<i>H</i>-1,2,3-triazol- 4-yl}ethanone
• Formula: C15 H11 F3 N4 O
• Calculated formula: C15 H11 F3 N4 O
• SMILES: FC(F)(F)c1cccc2c(n3nnc(c3C)C(=O)C)ccnc12
• Title of publication: 1-{5-Methyl-1-[8-(trifluoromethyl)quinolin-4-yl]-1<i>H</i>-1,2,3-triazol-4-yl}ethanone
• Authors of publication: A. Thiruvalluvar; M. Subramanyam; R. J. Butcher; M. Mahalinga
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4813 - o4814
• a: 11.7974 ± 0.0004 Å
• b: 8.2946 ± 0.0002 Å
• c: 14.6706 ± 0.0004 Å
• α: 90°
• β: 106.273 ± 0.003°
• γ: 90°
• Cell volume: 1378.07 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.0789
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1261
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes