<abstract xmlns="http://www.w3.org/1999/xhtml"> 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.</abstract>

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.

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

Institute of Analytical Chemistry, Faculty of Chemical and Food Technology, Slovak Technical University, Radlinského 9, SK-812 37 Bratislava, Slovak Republic

Institute of Mathematics and Physics, Faculty of Mechanical Engineering, Slovak University of Technologyy, Námestie slobody 17, SK-812 31 Bratislava, Slovak Republic

Institute of Organic Chemistry, Catalysis and Petrochemistry, Faculty of Chemical and Food Technology, Slovak Technical University, Radlinského 9, SK-812 37 Bratislava, Slovak Republic

Acta Chimica Slovaca

The title compound, C17H32NO4I・H2O, is chiral molecule with seven stereogenic centres. The absolute configuration was assigned from the synthesis and confirmed...

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

Pubblicato online: 23 nov 2013

Pagine: 173 - 176

DOI: https://doi.org/10.2478/acs-2013-0027

Parole chiave
conformation, crystal and electron structure, hydrogen bonds, indolizine, single-crystal X-ray study

This content is open access.

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

Pubblicato online: 23 nov 2013

Pagine: 173 - 176

DOI: https://doi.org/10.2478/acs-2013-0027

Parole chiaveconformation, crystal and electron structure, hydrogen bonds, indolizine, single-crystal X-ray study

This content is open access.

Parole chiave
conformation, crystal and electron structure, hydrogen bonds, indolizine, single-crystal X-ray study