Data ArticleCrystal structure and theoretical studies of 2-bromo-N-(2,4-difluorobenzyl)benzamide; intermediate for the synthesis of phenanthridinone

Add time:09/03/2019    Source:sciencedirect.com

2-bromo-N-(2,4-difluorobenzyl)benzamide was synthesized in 92% yield by the reaction of commercial 2-bromobenzoic acid with (2,4-difluorophenyl)methanamine. The new title compound was characterized by 1H and 13C NMR, EI-MS and FT-IR. The crystal structure was stablished by single-crystal X-ray diffraction analysis. The colorless plates crystallized in monoclinic system, space group P21/n, with a = 15.1112(11) Å, b = 4.8926(3) Å, c = 17.4796(13) Å, β = 91.167(7)°, V = 1292.05(16) Å3 and Z = 4. The refinement converged to R1(F)= 0.0380, wR2(F2) = 0.1226 and S = 1.008. The supramolecular packing array involves NH⋅⋅⋅O hydrogen-bonds and C-Br⋅⋅⋅π intermolecular interactions. Theoretical calculation of the title compound was carried out with HF/6–31 G, HF/6–31G(d, p), DFT-B3LYP/6–31 G, DFT-B3LYP/6–31G(d, p), DFT-M02X/6–31 G and DFT-M02X/6–31G(d, p).

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