Crystal structure and theoretical study of N, N -bis[(5-chloro-2-oxo-2,3-dihydrobenzo[ d ]oxazol-3-yl)methyl]-2-phenylethanamine
Küçük Resim Yok
Tarih
2018
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
International Union of Crystallography
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
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 ?-? stacking interactions [centroid-to-centroid distances = 3.5788 (19) Å, slippage = 0.438 and 3.7773 (16) Å, and slippage = 0.716 Å]. © Aydin et al. 2018.
Açıklama
Anahtar Kelimeler
2,3-dihydro-1,3-benzoxazole ring, crystal structure, HOMO, LUMO, semi-empirical CNDO /2 method
Kaynak
Acta Crystallographica Section E: Crystallographic Communications
WoS Q Değeri
Scopus Q Değeri
Q3
Cilt
74
