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2,5-Dihexyl-thio-phene 1,1-dioxide.

Johannes Van Tonder¹, Mukut Gohain, Nagarajan Loganathan

¹Department of Chemistry, University of the Free State, PO Box 339, Bloemfontein 9300, South Africa.

Acta Crystallographica. Section E, Structure Reports Online

|March 12, 2013

Summary

This summary is machine-generated.

This study details the molecular structure of C16H28O2S, revealing all-trans conformations of n-hexyl groups and their proximity to the thiophene ring. A specific C-H⋯O interaction was identified in the crystal structure.

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Area of Science:

Organic Chemistry
Crystallography

Background:

Understanding molecular conformation and crystal packing is crucial for predicting material properties.
Thiophene derivatives are widely used in materials science and medicinal chemistry.

Purpose of the Study:

To elucidate the crystal structure and molecular conformation of the title molecule, C16H28O2S.
To identify intermolecular interactions within the crystal lattice.

Main Methods:

Single-crystal X-ray diffraction analysis was employed to determine the three-dimensional structure.
Analysis of bond lengths, bond angles, and non-bonded contacts was performed.

Main Results:

The molecule C16H28O2S exhibits all-trans conformations for its two n-hexyl chains.
Carbon atoms of the n-hexyl groups are positioned near the thiophene ring plane, with a maximum deviation of 0.718(6) Å.
A short C-H⋯O hydrogen bond was observed between the thiophene 1,1-dioxide moieties in the crystal.

Conclusions:

The crystal structure provides detailed insights into the conformational preferences and packing arrangements of this thiophene derivative.
The identified C-H⋯O contact may influence the bulk properties and reactivity of the molecule.