Information card for entry 7200928

Structure parameters

• Common name: 5-(3-(trifluoromethyl)-1-phenyl-1H-pyrazol-5-yl)-3- nitropyridin-2-amine
• Chemical name: 5-{3-(trifluoromethyl)-1-phenyl-1H-pyrazol-5-yl}- 3-nitropyridin-2-amine
• Formula: C15 H10 F3 N5 O2
• Calculated formula: C15 H10 F3 N5 O2
• SMILES: FC(F)(F)c1nn(c(c2cc(N(=O)=O)c(nc2)N)c1)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: 5.8768 ± 0.0008 Å
• b: 8.4512 ± 0.0012 Å
• c: 15.156 ± 0.002 Å
• α: 83.57 ± 0.02°
• β: 82.56 ± 0.03°
• γ: 85.02 ± 0.03°
• Cell volume: 739.71 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No