Synthesis, Molecular and Crystal Structure of Ethyl-4,6(R,S)-Diphenyl-2-Dicyanomethylenecyclohex-3-Ene-1(R,S)-Carboxylate

Abstract

We report a novel three-component condensation of benzalacetophenone, ethyl acetoacetate, and malonodinitrile in a 1:1:1 molar ratio respectively, involving an equimolar amount of morpholine acetate to form ethyl-4,6(R,S)-diphenyl-2-dicyanomethylenecyclohex-3-ene-1(R,S)-carboxylate whose crystal structure is determined by single crystal XRD. The intermolecular interaction is analyzed using an atomatom potential model, and infinite chains of energetically tightly coupled molecules in the crystal structure are identified and described. A weak hydrogen bond of the C_Ar–H…O type is found.