4-[4-(4-Chloro-1,2,5-thia-diazol-3-yl)phen-yl]morpholine

Area of Science:

• Organic Chemistry
• Crystallography
• Materials Science

Background:

• Suzuki-Miyaura cross-coupling is a vital reaction in organic synthesis.
• Understanding crystal structures provides insights into molecular properties and interactions.
• The characterization of novel compounds is essential for chemical research.

Purpose of the Study:

• To synthesize and characterize a new chloro-substituted organic compound.
• To determine the crystal structure and packing of the synthesized compound.
• To investigate the molecular geometry and bonding of the title compound.

Main Methods:

• Suzuki-Miyaura cross-coupling reaction for synthesis.
• Single-crystal X-ray diffraction for crystal structure determination.
• Hirshfeld atom refinement using non-spherical atomic form factors.

Main Results:

• The compound C12H12ClN3OS was successfully synthesized.
• The crystal system was identified as ortho-rhombic (space group Pbca, Z=8).
• Analysis revealed a 36.83(2)° inclination between the thia-diazole and benzene rings, a chair conformation for the morpholine ring, and dense crystal packing (75% packing index).

Conclusions:

• The study successfully elucidated the crystal structure of the novel compound.
• The findings provide detailed information on the molecular arrangement and intermolecular interactions.
• This work contributes to the understanding of structure-property relationships in organic crystalline materials.