6-{[(Benz-yloxy)carbon-yl]-oxy}-2-methyl-hexa-hydro-pyrano[3,2-d][1,3]dioxin-7,8-diyl bis-(chloro-acetate).

ABSTRACT: The asymmetric unit of the title compound, C(20)H(22)O(10)Cl(2), consists of a 6-{[(benz-yloxy)carbon-yl]-oxy}group and two chloro-acetate groups bonded to a 2-methyl-hexa-hydro-pyrano[3,2-d][1,3]dioxin group at the carbon 1,2 and 3 positions, respectively, of a pyrano ring fused to a dioxin ring. The dihedral angle between the mean planes of the dioxin and benzyl rings is 42.2?(2)°. An extensive array of weak inter-molecular C-H?O hydrogen bonds links the mol-ecules into chains along [011]. Additional weak inter-molecular C-H?? inter-actions occur between C-H atoms of the dioxin and benzyl rings and a nearby benzene ring. A MOPAC geometry optimization calculation in vacuo revealed that the dihedral angle between the mean planes of the dioxin and benzyl rings increased by 24.42 to 66.64°, suggesting that the weak inter-molecular hydrogen-bonding inter-actions, in coord-ination with weak C-H?? inter-actions, influence the geometry of the resultant crystalline species and help to stabilize the crystal packing.

SUBMITTER: Jasinski JP 

PROVIDER: S-EPMC2983506 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature