
%0 Journal Article
%A Wong, MG 
%A Gulbis, JM 
%A Mackay, MF 
%A Craik, DJ 
%A Andrews, PR 
%T Anisatin: a Crystallographic, N.M.R. and Theoretical Conformation Study
%J Australian Journal of Chemistry
%D 1988/07/01
%V 41
%N 7
%P 1071-1086
%K 
%R https://doi.org/10.1071/CH9881071
%U https://www.publish.csiro.au/paper/CH9881071 
%X The convulsant compound anisatin has been studied by 1H n.m.r ., and X- ray crystallography, to establish its molecular geometry. The n.m.r . measurements included an analysis of proton-proton vicinal coupling constants and saturation transfer experiments which monitored exchange of the hydroxy groups of anisatin. The former analysis was used to obtain a solution conformation via the Karplus equation while the latter experiments yield information on intramolecular hydrogen bonding. The experimental geometry is compared to that obtained by several theoretical methods, including MINDO/3, MNDO, AM1 and MM2. The AM1 optimized geometry was closest to that of the crystal structure. 
