Redetermination of 1,3-diammonio-1,2,3-tride-oxy-cis-inositol dichloride.

ABSTRACT: The crystal structure of the title compound, C(6)H(16)N(2)O(3) (2+)·2Cl(-), has been reported previously by Palm [Acta Cryst. (1967 ?), 22, 209-216] from Weisenberg camera data, with R1 = 10.5%, isotropic refinement of non-H atoms and H atoms not located. We remeasured a data set of the title compound and present a more precise structure determination. The asymmetric unit contains two unique 1,3-diammonio-1,2,3-tride-oxy-cis-inositol cations and four Cl(-) counter-ions. The cyclo-hexane rings of both inositol cations adopt chair conformations with two axial hy-droxy groups. An extended network of hydrogen bonds is formed. The four chloride counter ions are hydrogen bonded to the hydroxy and ammonium groups of the cations by N-H?Cl and O-H?Cl interactions. The cations are aligned into wavy layers by cation?cation interactions of the form N-H?O(ax), N-H?O(eq) and O(ax)-H?O(eq). Intramolecular hydrogen bonding between the axial hydroxy groups is, however, not observed.

SUBMITTER: Neis C 

PROVIDER: S-EPMC3344537 | biostudies-literature | 2012 May

REPOSITORIES: biostudies-literature