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

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

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...

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Bibliographic Details
Main Authors: Abdullah Aydın, Zeynep Soyer, Mehmet Akkurt, Orhan Büyükgüngör
Format: Article
Language:English
Published: International Union of Crystallography 2018-05-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
2,3-dihydro-1,3-benzoxazole ring
semi-empirical CNDO/2 method
HOMO
LUMO
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989018005984

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http://scripts.iucr.org/cgi-bin/paper?S2056989018005984

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