2,6-Bis(4-meth-oxy-phen-yl)-1,4-dithiine.

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding molecular geometry and electronic properties is crucial for predicting chemical behavior.
• Sulfur-containing organic molecules exhibit diverse applications in pharmaceuticals and materials.

Purpose of the Study:

• To elucidate the crystal structure and bonding characteristics of the title molecule (C18H16O2S2).
• To investigate the electronic interactions within the dithiine ring and its relation to the aromatic system.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure.
• Analysis of bond lengths, bond angles, and torsion angles provided insights into molecular conformation and electronic properties.

Main Results:

• The molecule C18H16O2S2 crystallizes with twofold rotation symmetry, featuring a dithiine ring in a boat conformation.
• The S-C bond lengths indicate partial conjugation between sulfur lone pairs and the C=C bond's pi electrons.
• Crystal packing is dominated by weak van der Waals forces.

Conclusions:

• The structural analysis confirms a boat conformation for the dithiine ring and near-coplanarity of the aromatic ring and C=C bond.
• Evidence of electronic conjugation is observed, influencing the S-C bond characteristics.
• The molecule's crystal structure is primarily stabilized by van der Waals interactions.