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 ofIn the title compound, C 18 H 15 Cl 2 N 3 O 4 , 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) Å].

Crystal structure and theoretical study of N,N-bis[(5-chloro-2-oxo-2,3-dihydrobenzo[d]oxazol-3-yl)methyl]-2-phenylethanamine

“…The C7-N1-C8-N2, N2-C9-N3-C16, N2-C17-C18-C19 and C17-C18-C19-C24 torsion angles are À90.7 (3), À75.6 (3), À63.6 (3) and 106.1 (4) , respectively. The bond lengths and angles of the title molecule (Table 1) are normal and correspond to those observed in related benzoxazolone derivatives (Aydın et al, 2004(Aydın et al, , 2012(Aydın et al, , 2017Allen et al, 1987).…”