Information card for entry 2227395

Structure parameters

• Chemical name: 1-{1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-5-methyl-1<i>H</i>-1,2,3-triazol- 4-yl}ethanone
• Formula: C16 H10 F6 N4 O
• Calculated formula: C16 H10 F6 N4 O
• SMILES: CC(=O)c1nnn(c1C)c1cc(nc2c1cccc2C(F)(F)F)C(F)(F)F
• Title of publication: 1-{1-[2,8-Bis(trifluoromethyl)-4-quinolyl]-5-methyl-1<i>H</i>-1,2,3-triazol-4-yl}ethanone
• Authors of publication: Devarajegowda, H. C.; Jeyaseelan, S.; Sumangala, V.; Bojapoojary; Nayak, Suresh P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2512 - o2513
• a: 14.064 ± 0.002 Å
• b: 8.7275 ± 0.0013 Å
• c: 27.468 ± 0.004 Å
• α: 90°
• β: 94.172 ± 0.002°
• γ: 90°
• Cell volume: 3362.6 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes