(±)-2-{3-[1-(2,4-Difluoro-phen-yl)eth-yl]-1,3-thia-zolidin-2-yl-idene}malononitrile.

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and reactivity.
• Chiral compounds, existing as non-superimposable mirror images, often exhibit distinct biological activities.
• Racemates are mixtures of enantiomers, important in pharmaceutical development and chemical synthesis.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C14H11F2N3S.
• To characterize the molecular conformation and intermolecular interactions within the crystal lattice.
• To determine if the chiral molecule crystallizes as a racemate or a single enantiomer.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and conformational parameters.
• Identification and analysis of intermolecular interactions, including hydrogen bonds and van der Waals forces.

Main Results:

• The crystal structure of C14H11F2N3S was successfully determined.
• The heterocyclic five-membered ring adopts an envelope conformation.
• The molecule is chiral but crystallizes as a racemate (R/S mixture).
• Weak intermolecular C-H⋯π interactions were observed, while classical hydrogen bonds were absent.

Conclusions:

• The crystal packing is primarily influenced by weak C-H⋯π interactions.
• The compound exists as a racemic mixture in the solid state, indicating no enantioselective crystallization.
• The conformational analysis provides insights into the preferred geometry of the heterocyclic system.