2-Methyl-2-(3-nitro-phen-yl)-1,3-dithiane

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Modeling

Background:

• 1,3-dithiane rings are important structural motifs in organic synthesis.
• Understanding the conformational preferences of such rings is crucial for predicting chemical reactivity and biological activity.

Purpose of the Study:

• To elucidate the three-dimensional structure and conformational analysis of a novel C(11)H(13)NO(2)S(2) compound.
• To investigate the spatial arrangement of the 1,3-dithiane ring, benzene ring, and nitro group.
• To characterize the crystal packing forces influencing the solid-state structure.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Puckering parameters (Q, θ, ϕ) were calculated to quantify the deviation of the 1,3-dithiane ring from planarity.
• Analysis of bond angles, torsion angles, and intermolecular interactions was performed.

Main Results:

• The 1,3-dithiane ring adopts an almost ideal chair conformation with determined puckering parameters.
• The benzene ring is situated in an axial position relative to the dithiane ring.
• The nitro group is nearly coplanar with the benzene ring, and the molecule exhibits an L-shape.
• Crystal packing is primarily governed by weak van der Waals forces.

Conclusions:

• The study provides a detailed structural characterization of the title compound.
• The conformational analysis highlights the stability of the observed chair conformation for the 1,3-dithiane ring in this specific molecular context.
• The findings contribute to the understanding of structure-property relationships in sulfur-containing heterocyclic compounds.