3-(1,3-Dithio-lan-2-yl-idene)-1-phenyl-pyridine-2,4(1H,3H)-dione

Area of Science:

• Organic Chemistry
• Crystallography
• Supramolecular Chemistry

Background:

• Synthesis of novel organic compounds is crucial for developing new materials and pharmaceuticals.
• Understanding molecular conformation and crystal packing is essential for predicting material properties.

Purpose of the Study:

• To synthesize and characterize a new organic compound with the molecular formula C(14)H(11)NO(2)S(2).
• To elucidate the solid-state structure, including molecular conformation and intermolecular interactions.
• To investigate the presence and nature of atomic disorder within the crystal lattice.

Main Methods:

• Chemical synthesis involving the reaction of 2-(1,3-dithio-lan-2-yl-idene)-3-oxo-N-phenyl-butanamide with N,N'-dimethyl-formamide dimethyl acetal.
• Single-crystal X-ray diffraction analysis to determine the molecular and crystal structure.
• Analysis of crystallographic data to identify non-covalent interactions and atomic disorder.

Main Results:

• Successful synthesis of the target compound C(14)H(11)NO(2)S(2).
• The molecule adopts a V-shaped conformation in the crystal, with a dihedral angle of 65.9° between the benzene and pyridine rings.
• Observation of C-H⋯O and C-H⋯S intermolecular interactions. Significant disorder was noted for two carbon atoms in the dithiolane ring.

Conclusions:

• The study provides a detailed structural characterization of a newly synthesized organic compound.
• The V-shaped conformation and observed intermolecular interactions offer insights into crystal engineering possibilities.
• The identified atomic disorder in the dithiolane ring warrants further investigation for potential implications in material properties.