Crystal Structure and Theoretical Study of N,N-di[(5-chloro-2-oxo-2,3-dihydrobenzo[d]oxazole-3-yl)methyl]ethanamine

Abstract

The aim of the present work is to explore crystal and electronic structure of N,N-di[(5-chloro-2-oxo-2,3-dihydrobenzo[d]oxazole-3-yl)methyl]ethanamine. In the title compound, C18H15Cl2N3O4, the two 2, 3-dihydro-1, 3-benzoxazole ring systems are almost planar and make a dihedral angle of 96.12(7) with each other. The ethyl group is disordered over two set of sites with a site-occupancy ratio of 0.766(12):0.234(12). The crystal structure contain intermolecular C—H...O hydrogen bonds which form a zigzag chains along the c-axis, C—H...π interactions and π-π stacking interactions [centroid-centroid distance = 3.5668(19) A].