Open AccessX-Ray Crystallographic and Theoretical Studies of an Anticonvulsant Enaminone: Methyl 4-(4’-Bromophenyl)amino-6-methyl-2-oxocyclohex-3-en-1-oate
Author(s) -
Ivan O. Edafiogho,
Brian J. Denny,
Carl H. Schwalbe,
Philip R. Lowe
Publication year - 2003
Publication title -
medical principles and practice
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.426
H-Index - 45
eISSN - 1423-0151
pISSN - 1011-7571
DOI - 10.1159/000072290
Subject(s) - enantiomer , ab initio , molecule , chemistry , crystal structure , ab initio quantum chemistry methods , stereochemistry , cyclohexene , crystallography , catalysis , organic chemistry
The aims of this study were to establish the structure of the potent anticonvulsant enaminone methyl 4-(4'-bromophenyl)amino-6-methyl-2-oxocyclohex-3-en-1-oate (E139), and to determine the energetically preferred conformation of the molecule, which is responsible for the biological activity.