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Cyclo-octanaminium hydrogen succinate monohydrate.

Sanaz Khorasani¹, Manuel A Fernandes

¹Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, PO Wits 2050, Johannesburg, South Africa.

Acta Crystallographica. Section E, Structure Reports Online

|May 19, 2012

Summary

The crystal structure of a hydrated salt reveals a disordered cyclo-octyl ring within the ammonium cation. Hydrogen bonding interactions form layered structures and molecular chains, influencing the compound

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Area of Science:

Crystallography
Supramolecular Chemistry
Chemical Physics

Background:

Understanding the crystal structure of hydrated salts is crucial for predicting their physical and chemical properties.
Hydrogen bonding plays a significant role in the self-assembly and stability of molecular structures.

Purpose of the Study:

To elucidate the crystal structure of the hydrated salt C(8)H(18)N(+)·C(4)H(5)O(4) (-)·H(2)O.
To investigate the nature and role of hydrogen bonding interactions within the crystal lattice.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the three-dimensional structure of the hydrated salt.
Analysis of interatomic distances and angles was performed to identify hydrogen bonding networks.

Main Results:

The crystal structure features a disordered cyclo-octyl ring in the ammonium cation, occupying two positions with a 0.833:0.167 ratio.
Extensive O-H···O and N-H···O hydrogen bonds form a layered structure perpendicular to the c axis.
The ammonium cation acts as a hydrogen bond donor to both hydrogen succinate anions and water molecules.
Hydrogen succinate anions form chains along the b axis through intermolecular hydrogen bonds and also interact with water molecules and the ammonium cation.

Conclusions:

The crystal packing is dominated by a robust hydrogen bonding network involving ammonium cations, hydrogen succinate anions, and water molecules.
The observed disorder in the cyclo-octyl ring suggests conformational flexibility within the cation.
The study provides detailed insights into the supramolecular assembly of this hydrated salt, relevant for materials science and chemical design.