5-(4-Methyl-phenyl-sulfon-yl)-1,3-dithiolo[4,5-c]pyrrole-2-thione

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties.
• The study of novel sulfur- and nitrogen-containing heterocyclic compounds can lead to new materials with unique characteristics.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(12)H(9)NO(2)S(4).
• To analyze the molecular conformation and intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of the crystal structure included identifying symmetry elements, bond distances, bond angles, and intermolecular interactions.

Main Results:

• The asymmetric unit contains a half-molecule with specific atoms lying on a mirror plane.
• The molecule adopts a V-shaped conformation with a dihedral angle of 87.00(7)° between the benzene and dithiolopyrrole rings.
• A methyl group exhibits rotational disorder, and weak C-H⋯O hydrogen bonds form chains along the [010] direction.

Conclusions:

• The crystal structure of C(12)H(9)NO(2)S(4) has been successfully determined.
• The V-shaped conformation and observed hydrogen bonding provide insights into the packing and potential properties of this organic compound.