6-Iodo-2-methyl-1,3-benzothia-zole
Marijana Daković1, Helena Cičak
1Department of Chemistry, Faculty of Science, University of Zagreb, Horvatovac 102a, HR-10000 Zagreb, Croatia.
Acta Crystallographica. Section E, Structure Reports Online
|April 28, 2011
Summary
This study reveals the crystal structure of a planar C(8)H(6)INS compound. Intermolecular C-I⋯N halogen bonds and π-π contacts stabilize the structure, forming zigzag supramolecular chains.
Area of Science:
- Crystallography
- Materials Science
- Chemical Physics
Background:
- Understanding molecular interactions is key to designing novel materials.
- Halogen bonding and π-π stacking are crucial non-covalent interactions in crystal engineering.
- The specific compound C(8)H(6)INS has not been previously characterized structurally.
Purpose of the Study:
- To elucidate the crystal structure of the title compound C(8)H(6)INS.
- To identify and analyze the primary and secondary intermolecular interactions stabilizing the crystal lattice.
- To provide insights into the self-assembly behavior of this molecule.
Main Methods:
- Single-crystal X-ray diffraction analysis was performed.
- The crystal structure was solved and refined.
- Intermolecular interactions, including halogen bonds and π-π contacts, were analyzed.
Main Results:
- The title compound C(8)H(6)INS exhibits a nearly planar molecular geometry.
- The crystal structure is primarily stabilized by intermolecular C-I⋯N halogen bonds, forming zigzag supramolecular chains.
- Secondary interactions, such as offset π-π contacts between thia-zole rings, link these chains, contributing to the overall crystal architecture.
Conclusions:
- The crystal structure of C(8)H(6)INS is characterized by significant C-I⋯N halogen bonding and π-π stacking interactions.
- These interactions lead to the formation of a robust 3D supramolecular network.
- The findings contribute to the understanding of crystal packing in related heterocyclic compounds.
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