
TY  - JOUR
A1  - Wong, MG 
A1  - Gulbis, JM 
A1  - Mackay, MF 
A1  - Craik, DJ 
A1  - Andrews, PR 
T1  - Anisatin: a Crystallographic, N.M.R. and Theoretical Conformation Study
JF  - Australian Journal of Chemistry
JO  - Aust. J. Chem.
Y1  - 1988
VL  - 41
IS  - 7
SP  - 1071
EP  - 1086
KW  - 
UR  - https://doi.org/10.1071/CH9881071 
N2  - 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. 
ER  -

