Crystal structure and Hirshfeld surface analysis of 2-(4-nitrophenyl)-2-oxoethyl picolinate

Abstract

2-(4-Nitrophenyl)-2-oxoethyl picolinate, C14H10N2O5, was synthesized under mild conditions. The chemical and molecular structures were confirmed by single-crystal X-ray diffraction analysis. The molecules are linked by inversion into centrosymmetric dimers via weak intermolecular C—H...O interactions, forming R22(10) ring motifs, and further strengthened by weak π–π interactions. Hirshfeld surface analyses, the dnorm surfaces, electrostatic potential and two-dimensional fingerprint (FP) plots were used to verify the contributions of the different intermolecular interactions within the supramolecular structure. The shape-index surface shows that two sides of the molecules are involved with the same contacts in neighbouring molecules and curvedness plots show flat surface patches that are characteristic of planar stacking.

Keywords

• crystal structure
• r_{2}^{2}(10) ring motif
• intermoleculsr interactions
• hirshfeld surface analysis