Information card for entry 2229256

Structure parameters

• Chemical name: Methyl 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl]oxy}acetate
• Formula: C14 H9 F6 N O3
• Calculated formula: C14 H9 F6 N O3
• SMILES: n1c2c(cccc2C(F)(F)F)c(OCC(=O)OC)cc1C(F)(F)F
• Title of publication: Methyl 2-{[2,8-bis(trifluoromethyl)quinolin-4-yl]oxy}acetate
• Authors of publication: Feng, Zhi-Qiang; Yang, Xiao-Li; Ye, Yuan-Feng; Wang, Huai-Qing; Dong, Tao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: o321
• a: 4.698 ± 0.0009 Å
• b: 20.549 ± 0.004 Å
• c: 15.176 ± 0.003 Å
• α: 90°
• β: 95.74 ± 0.03°
• γ: 90°
• Cell volume: 1457.7 ± 0.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1462
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes