Crystal, molecular and electron structure of (2R,3R,4aS,5S,7R,10aS,10bS)-5-ethyl- 2,3-dimethoxy-2,3,7-trimethyl-decahydro-2H- [1,4]dioxino[2,3-g]indolizin-7-ium iodide hydrate

The title compound, C₁₇H₃₂NO₄I・H₂O, is chiral molecule with seven stereogenic centres. The absolute configuration was assigned from the synthesis and confirmed by the structure determination. The central six-membered ring of the indolizine moiety and 1,4-dioxane ring adopt a chair conformation, with two atoms displaced by -0.530(3), 0.712(3) and -0.631(2), 0.602(2) Å, respectively, from the plane of the other four atoms. The conformation of the pyrrolidine ring is close to that of a envelope, with the flap atom displaced by -0.600(3) A from the plane through the remaining four atoms. The electron structure was calculated by the semiempirical quantum chemistry method PM3. The crystal structure of compound is stabilized by O-H・・・I and O-H・・・O hydrogen bonds.