Abstract The solution conformation of several halodeoxy analogues of methyl β-lactoside 1 has been analysed using molecular mechanics and dynamics calculations and nuclear magnetic resonance data (variable temperature and NOE experiments). The overall shape of all the compounds studied is fairly similar and may be described by conformers included in a low energy region with Φ = −100±40° and Ψ = −135±35°, that is ca. 5% of the total potential energy surface calculated for the β(1->4) glycosidic linkages of the disaccharides.
