Information card for entry 2214607

Structure parameters

• Chemical name: 1-(4-{[8-(Trifluoromethyl)quinolin-4-yl]amino}phenyl)ethanone
• Formula: C18 H13 F3 N2 O
• Calculated formula: C18 H13 F3 N2 O
• SMILES: FC(F)(F)c1cccc2c(Nc3ccc(cc3)C(=O)C)ccnc12
• Title of publication: 1-(4-{[8-(Trifluoromethyl)quinolin-4-yl]amino}phenyl)ethanone
• Authors of publication: Butcher, Ray J.; Jasinski, Jerry P.; Narayana, B.; Swamy, M. T.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o3604 - o3604
• a: 24.469 ± 0.0006 Å
• b: 4.5342 ± 0.0002 Å
• c: 13.5408 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1502.32 ± 0.08 ų
• Cell temperature: 203 K
• Ambient diffraction temperature: 203 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.18
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes