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

Acta Crystallographica Section E: Crystallographic Communications

Aydn, A.¹  Soyer, Z.²  Bykgngr, O.³  Akkurt, M.⁴ 

[1] Department of Mathematics and Science Education, Faculty of Education, Kastamonu University, 37200 Kastamonu, Turkey;Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Ege University, 35100 Izmir, Turkey;Department of Physics, Faculty of Arts and Sciences, Ondokuz Mays University, 55139 Samsun, Turkey;Department of Physics, Faculty of Sciences, Erciyes University, 38039 Kayseri, Turkey

关键词: CRYSTAL STRUCTURE;    2,3-DIHYDRO-1,3-BENZOXAZOLE RING;    SEMI-EMPIRICAL CNDO/2 METHOD;    HOMO;    LUMO;   

DOI  :  10.1107/S2056989018005984

学科分类：数学（综合）

来源: International Union of Crystallography

【 摘 要 】

In the mol­ecular structure of the title compound, C24H19Cl2N3O4, 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].

【 授权许可】

CC BY