Information card for entry 2233741

Structure parameters

• Chemical name: 1-(Pyridin-2-yl)-2-[2-(trifluoromethyl)benzyl]- 3-[2-(trifluoromethyl)phenyl]propan-1-one
• Formula: C23 H17 F6 N O
• Calculated formula: C23 H17 F6 N O
• SMILES: FC(F)(F)c1c(CC(C(=O)c2ncccc2)Cc2ccccc2C(F)(F)F)cccc1
• Title of publication: 1-(Pyridin-2-yl)-2-[2-(trifluoromethyl)benzyl]-3-[2-(trifluoromethyl)phenyl]propan-1-one
• Authors of publication: Naveed Umar, Muhammad; Shoaib, Mohammad; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o576
• a: 8.0661 ± 0.0003 Å
• b: 12.49 ± 0.0007 Å
• c: 20.8047 ± 0.0011 Å
• α: 106.101 ± 0.005°
• β: 98.366 ± 0.003°
• γ: 91.609 ± 0.003°
• Cell volume: 1987.17 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0535
• Residual factor for significantly intense reflections: 0.0503
• Weighted residual factors for significantly intense reflections: 0.1461
• Weighted residual factors for all reflections included in the refinement: 0.1505
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes