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1,3-Diammonio-1,2,3-tride-oxy-cis-inositol sulfate.

ABSTRACT: In the crystal structure of the title compound, C(6)H(16)N(2)O(3) (2+)·SO(4) (2-), each cation forms three O-H?O and five N-H?O hydrogen bonds to six neighbouring sulfate anions. In addition, interlinking of the cations by N-H?O interactions is also observed. The cyclo-hexane ring adopts a chair conformation with two axial hy-droxy groups. Although the separation of 2.928?Å is almost ideal for a hydrogen bond, intra-molecular hydrogen bonding between these two hy-droxy groups is not observed.

SUBMITTER: Neis C

PROVIDER: S-EPMC3344546 | biostudies-other | 2012 May

REPOSITORIES: biostudies-other

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1,3-Diammonio-1,2,3-tride-oxy-cis-inositol sulfate.

Neis Christian C Merten Günter J GJ Hegetschweiler Kaspar K

Acta crystallographica. Section E, Structure reports online 20120418 Pt 5

In the crystal structure of the title compound, C(6)H(16)N(2)O(3) (2+)·SO(4) (2-), each cation forms three O-H⋯O and five N-H⋯O hydrogen bonds to six neighbouring sulfate anions. In addition, interlinking of the cations by N-H⋯O interactions is also observed. The cyclo-hexane ring adopts a chair conformation with two axial hy-droxy groups. Although the separation of 2.928 Å is almost ideal for a hydrogen bond, intra-molecular hydrogen bonding between these two hy-droxy groups is not observed. ...[more]

PMID: 22590308

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

Project description: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.

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