Aydın, Abdullah, Soyer, Zeynep, Akkurt, Mehmet, Büyükgüngör, OrhanAydin A., Soyer Z., Akkurt M., Büyükgüngör O.Aydin, A, Soyer, Z, Akkurt, M, Buyukgungor, O2023-05-092023-05-092018-05-012018-01-012018.01.012056-9890https://hdl.handle.net/20.500.12597/13328In the mol-ecular structure of the title compound, CHClNO, the three C atoms of the central ,-di-methyl-methanamine moiety are bonded to the N atoms of the two 5-chloro-1,3-benzoxazol-2(3)-one groups and to the methyl C atom of the methyl-benzene group. One of the nine-membered 2,3-di-hydro-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-di-hydro-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 inter-actions [centroid-to-centroid distances = 3.5788 (19) Å, slippage = 0.438 and 3.7773 (16) Å, and slippage = 0.716 Å].In 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 ringHOMOLUMOcrystal structuresemi-empirical CNDO/2 method2,3-dihydro-1,3-benzoxazole ring | crystal structure | HOMO | LUMO | semi-empirical CNDO /2 methodCrystal structure and theoretical study of ,-bis-[(5-chloro-2-oxo-2,3-di-hydro-benzo[]oxazol-3-yl)meth-yl]-2-phenyl-ethanamine.Crystal structure and theoretical study of N, N -bis[(5-chloro-2-oxo-2,3-dihydrobenzo[ d ]oxazol-3-yl)methyl]-2-phenylethanamineCrystal structure and theoretical study of N,N-bis[(5-chloro-2-oxo-2,3-dihydrobenzo[d]-oxazol-3-yl)methyl]-2-phenylethanamineJournal Article10.1107/S205698901800598410.1107/S20569890180059842-s2.0-85046708174WOS:00043125470003929850107757+74