Information card for entry 7157393

Structure parameters

• Common name: trifluormethyl methoxyphenyl iminomethyl bromophenyl isoxal
• Chemical name: 3-trifluormethyl-4-(2-methoxyphenyl)iminomethyl-5-(4-bromophenyl)-isoxal
• Formula: C18 H12 Br F3 N2 O2
• Calculated formula: C18 H12 Br F3 N2 O2
• SMILES: Brc1ccc(c2onc(c2/C=N/c2c(OC)cccc2)C(F)(F)F)cc1
• 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: 12.889 ± 0.002 Å
• b: 5.2686 ± 0.001 Å
• c: 25.153 ± 0.005 Å
• α: 90°
• β: 97.851 ± 0.006°
• γ: 90°
• Cell volume: 1692.1 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No