3,3-Bis[(4-meth-oxy-phen-yl)sulfan-yl]-1-methyl-piperidin-2-one.

Area of Science:

• Organic Chemistry
• Crystallography
• Supramolecular Chemistry

Background:

• Piperidone derivatives are important scaffolds in medicinal chemistry.
• Understanding the conformational preferences and intermolecular interactions of such compounds is crucial for drug design.

Purpose of the Study:

• To elucidate the three-dimensional structure and conformational analysis of the title compound, C(20)H(23)NO(3)S(2).
• To investigate the intermolecular interactions governing crystal packing.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided conformational insights.
• Identification of non-covalent interactions such as C-H⋯O and C-H⋯π.

Main Results:

• The piperidone ring exhibits a distorted half-chair conformation.
• The propyl fragment's central methylene atom deviates significantly from the ring's plane.
• Two S-bound phenyl rings display distinct orientations relative to the piperidone ring (dihedral angles of 71.95(6)° and 38.42(6)°).
• Crystal structure analysis revealed the formation of supramolecular layers in the ab plane mediated by C-H⋯O and C-H⋯π interactions.

Conclusions:

• The study provides a detailed structural characterization of a novel piperidone derivative.
• The observed conformational flexibility and specific intermolecular interactions offer insights into the compound's solid-state behavior.
• Findings contribute to the understanding of structure-property relationships in sulfur-containing heterocyclic compounds.