Information card for entry 7200929

Structure parameters

• Common name: 2-(3-(trifluoromethyl)-4-(6-methoxypyridin-3-yl)-1-phenyl-1H- pyrazol-5-yl)pyridine
• Chemical name: 2-{3-(trifluoromethyl)-4-(6-methoxypyridin-3-yl)-1-phenyl-1H- pyrazol-5-yl)pyridine
• Formula: C21 H15 F3 N4 O
• Calculated formula: C21 H15 F3 N4 O
• SMILES: FC(F)(F)c1nn(c(c1c1ccc(OC)nc1)c1ncccc1)c1ccccc1
• Title of publication: Trifluoromethyl-substituted pyridyl- and pyrazolylboronic acids and esters: synthesis and Suzuki‒Miyaura cross-coupling reactions
• Authors of publication: Clapham, Kate M.; Batsanov, Andrei S.; Bryce, Martin R.; Tarbit, Brian
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 2155 - 2161
• a: 8.3449 ± 0.0004 Å
• b: 17.3757 ± 0.0006 Å
• c: 12.7303 ± 0.0005 Å
• α: 90°
• β: 94.65 ± 0.01°
• γ: 90°
• Cell volume: 1839.8 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0404
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No