Abstract
The 1-(4-Fluorobenzoyl)-3-(isomeric fluorophenyl)thioureas ( 1–3) were prepared by the reaction of 4-fluorobenzoyl isothiocyanate produced in situ with isomeric fluoroanilines in dry acetonitrile in good yields. The novel compounds were characterized by multinuclear ( 1H and 13C) NMR, elemental analyses and FTIR spectroscopy techniques. Structural and conformational properties of compounds 1–3 have been analyzed using a combined approach including X-ray diffraction, vibrational spectra and theoretical calculation methods. The carbonyl and thiourea groups are almost planar and the conformation adopted by the C S and the C O double bonds is antiperiplanar, in a conformation which is stabilized by intramolecular N H⋯O hydrogen bond. Crystal packing shows molecules connected by intermolecular N H⋯S C hydrogen bonds to form centrosymmetric dimers.
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