Synthesis, Crystal Structure Analysis, Small Cluster Geometries and Energy Study of ( E )-Ethyl-4-(2-(thiofen-2-ylmethylene)hydrazinyl)benzoate

Derivatives hydrazone are attributed interesting pharmacological properties. The compound under study (E)-ethyl 4-(2-(thiofen-2-ylmethylene) hydrazinyl)benzoate (1), crystallized from ethanol as translucent light yellow thin plates. They are monoclinic, space group P21/c, with unit cell parameters a = 8.846(6), b = 20.734(14), c = 7.583(5) A, β = 95.743(13)°, V = 1383.8(16) A3. Three hydrogen bonds and two intermolecular π-interaction perpendiculars to the hydrogen bonds patterns are observed in the crystal structure. A detailed description of these interactions will be presented. Also, semiempirical calculations (PM6) show the formation in the gas phase of a supramolecular chain, emulating the C(8) graph set seen in the crystal structure of the compound. The synthesis and crystal structure of the title compound, C14H14N2O2S, is reported.