Information card for entry 7157391

Structure parameters

• Common name: trifluoro-4-terc-butilamio-3-buten-2-ona
• Chemical name: 1-(4-bromophenyl)-2-((tert-butylamino)methylene)-4,4,4-trifluorobutane-1,3-dione
• Formula: C15 H15 Br F3 N O2
• Calculated formula: C15 H15 Br F3 N O2
• SMILES: Brc1ccc(C(=O)/C(C(=O)C(F)(F)F)=C/NC(C)(C)C)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: 16.298 ± 0.01 Å
• b: 8.588 ± 0.006 Å
• c: 12.152 ± 0.008 Å
• α: 90°
• β: 103.311 ± 0.017°
• γ: 90°
• Cell volume: 1655.2 ± 1.9 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• 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: 0.2237
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1782
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No