Information card for entry 7157392

Structure parameters

• Common name: Phenyl trifluormethyl (methyl methoxyphenyl)imin fluorphenyl pyrazol
• Chemical name: 1-Phenyl-3-trifluormethyl-4-(methyl-(2-methoxyphenyl)imin)-5-(4-fluorphenyl)-1H-
• Formula: C24 H17 F4 N3 O
• Calculated formula: C24 H17 F4 N3 O
• SMILES: FC(F)(F)c1nn(c(c2ccc(F)cc2)c1/C=N/c1c(OC)cccc1)c1ccccc1
• Title of publication: 1,2-Addition to trifluoromethylated β-enamino diketones: regioselective synthesis of trifluoromethyl-containing azomethine pyrazoles and isoxazoles.
• Authors of publication: Pianoski, Karlos Eduardo; Poletto, Julia; Vieira da Silva, Michael Jackson; Ascencio Camargo, Jeniffer Nascimento; Jacomini, Andrey Petita; Gonçalves, Davana Silva; Back, Davi Fernando; Moura, Sidnei; Rosa, Fernanda Andreia
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 13
• Pages of publication: 2524 - 2537
• a: 9.0678 ± 0.0004 Å
• b: 10.6289 ± 0.0005 Å
• c: 11.469 ± 0.0006 Å
• α: 103.2 ± 0.002°
• β: 92.95 ± 0.002°
• γ: 110.44 ± 0.002°
• Cell volume: 997.94 ± 0.08 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: 0.0401
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0911
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No