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(1S*,2S*,4S*,5S*)-Cyclohexane-1,2,4,5-tetrol monohydrate
Goverdhan Mehta1, Saikat Sen, Siddharth Dey
1Department of Organic Chemistry, Indian Institute of Science, Bangalore 560012, Karnataka, India. gm@orgchem.iisc.ernet.in
Summary
This study reveals the crystal structure of 1,4/2,5-cyclohexanetetrol monohydrate, highlighting its twofold symmetry and extensive hydrogen bonding network. Molecular tapes form along the a axis, interconnected by water molecules along the c axis.
Area of Science:
- Crystallography
- Supramolecular Chemistry
- Organic Chemistry
Background:
- Understanding the hydrogen bonding patterns in polyols is crucial for predicting their solid-state structures and properties.
- Cyclohexanetetrol isomers offer diverse possibilities for hydrogen bond network formation.
Purpose of the Study:
- To elucidate the crystal structure of 1,4/2,5-cyclohexanetetrol monohydrate.
- To characterize the hydrogen bonding interactions and supramolecular assembly in the title compound.
Main Methods:
- Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.
- Hydrogen bond analysis was performed to identify and quantify intermolecular interactions.
Main Results:
- The title compound, C6H12O4.H2O, crystallizes with twofold symmetry for both the tetrol and water molecules.
- Extensive intermolecular O-H...O hydrogen bonds involving all four hydroxyl groups of the tetrol form molecular tapes along the a axis.
- These tapes are further interconnected by four coordinated water molecules, forming a 3D network along the c axis.
Conclusions:
- The crystal structure provides detailed insights into the supramolecular organization driven by hydrogen bonding in cyclohexanetetrol derivatives.
- The specific arrangement highlights the role of water molecules as crucial linkers in constructing extended hydrogen-bonded networks.