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

Aydin A.Soyer Z.Akkurt M.Büyükgüngör O.2023-04-122023-04-122018-01-01https://hdl.handle.net/20.500.12597/5419In the molecular structure of the title compound, C24 H19 Cl2 N3 O4, the three C atoms of the central N,N-dimethylmethanamine moiety are bonded to the N atoms of the two 5-chloro-1,3-benzoxazol-2(3H)-one groups and to the methyl C atom of the methylbenzene group. One of the nine-membered 2,3-dihydro-1,3-benzoxazole rings and the phenyl ring are almost parallel to each other, making a dihedral angle of 5.30 (18)°, but they are almost normal to the mean plane of the other nine-membered 2,3-dihydro-1,3-benzoxazole ring, subtending dihedral angles of 89.29 (16) and 85.41 (18)°, respectively. The crystal structure features C - H...O hydrogen bonds and π-π stacking interactions [centroid-to-centroid distances = 3.5788 (19) Å, slippage = 0.438 and 3.7773 (16) Å, and slippage = 0.716 Å].true2,3-dihydro-1,3-benzoxazole ring | crystal structure | HOMO | LUMO | semi-empirical CNDO /2 methodCrystal structure and theoretical study of N, N -bis[(5-chloro-2-oxo-2,3-dihydrobenzo[ d ]oxazol-3-yl)methyl]-2-phenylethanamineArticle10.1107/S20569890180059842-s2.0-85046708174