Conformational Analysis of (S,S)-Dimethyldiketopyridino-18-crown-6

The crystal structure of (S,S)-dimethyldiketopyridino-18-crown-6, (I), C₁₇H₂₃NO₇, an effective host for chiral organic ammonium salts is described. A minimum-energy conformation was obtained by a pseudo-Monte Carlo conformational search in the gas phase and was compared with the crystal structure. Structural changes in chiral recognition processes are also discussed.