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

Resumo

The title compound, C₁₇H₁₅NOS, crystallizes in the orthorhombic sp. gr. Pca2₁. Two molecules in the asymmetric unit have similar structure. Crystal structure contains weak C–H···O intermolecular and C–H···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.