Crystal structure and computational studies of (E)-1-(benzo[b]thiophen-3-yl)-N-(4-ethoxyphenyl)methanimine

Abstract

The title compound, C17H15NOS, crystallizes in the orthorhombic sp. gr. Pca2(1). Two molecules in the asymmetric unit have similar structure. Crystal structure contains weak C-H center dot center dot center dot O intermolecular and C-H center dot center dot center dot N intramolecular H-bonds. Molecular parameters obtained from theoretical calculations are close to those from X-ray analysis. Molecular electrostatic potential surface shows that the most negative regions are mainly located near N and O atoms while the most positive region is mainly located on S bonded C atom.