Crystal structure and Hirshfeld surface analysis of (2

Area of Science:

• Crystallography
• Materials Science
• Organic Chemistry

Background:

• Understanding molecular structure and intermolecular interactions is crucial for predicting material properties.
• Halogenated organic compounds often exhibit unique electronic and structural characteristics.

Purpose of the Study:

• To elucidate the detailed molecular structure of the title compound (C13H6Cl4OS).
• To analyze the intermolecular interactions and crystal packing of the compound.
• To investigate the conformational preferences and stabilizing forces within the molecule.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure.
• Hirshfield surface analysis was utilized to quantify intermolecular interactions.
• Conformational analysis was performed to identify stabilizing motifs.

Main Results:

• The molecular structure comprises 2,5-dichloro-thiophene and 2,4-dichlorophenyl rings linked by a prop-2-en-1-one spacer.
• A small dihedral angle (12.24°) between the aromatic rings and an E configuration about the C=C bond were observed.
• Intramolecular C-H⋯Cl contacts stabilize the molecular conformation, forming S(6) and S(5) ring motifs.
• Crystal packing is characterized by face-to-face π-stacking and significant intermolecular contacts, notably Cl⋯H/H⋯Cl and Cl⋯Cl.

Conclusions:

• The study provides a comprehensive structural characterization of the title compound.
• Intermolecular interactions, particularly π-stacking and halogen bonding, play a significant role in the crystal architecture.
• The findings contribute to the understanding of structure-property relationships in halogenated organic molecules.