5-Phenyl-1,2,5-di-thia-zepane

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• Understanding the conformational preferences and intermolecular interactions of heterocyclic compounds is crucial in organic chemistry.
• Sulfur-containing organic molecules exhibit diverse chemical properties and applications.

Purpose of the Study:

• To elucidate the detailed molecular structure of the title compound, C10H13NS2.
• To investigate the conformational analysis of the seven-membered ring and the characteristics of the disulfide bond.
• To explore the intermolecular interactions in the crystalline state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
• Analysis of bond lengths, bond angles, and torsion angles provided insights into molecular geometry.
• Identification of intermolecular contacts in the crystal lattice.

Main Results:

• The seven-membered ring of C10H13NS2 adopts a chair conformation.
• The disulfide (S-S) bond length was measured at 2.0406(5) Å, with a C-S-S-C torsion angle of -83.89(7)°.
• The amine group is sp(2)-hybridized, and molecules form chains via weak intermolecular S⋯S contacts (3.5246(5) Å).

Conclusions:

• The study provides a comprehensive structural characterization of C10H13NS2.
• The observed chair conformation and S-S bond parameters offer valuable data for theoretical and synthetic chemists.
• The intermolecular S⋯S contacts suggest potential for crystal engineering and understanding solid-state behavior.