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

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

Paul R Palme1, Richard Goddard2, Adrian Richter1

  • 1Institut für Pharmazie, Martin-Luther-Universität Halle-Wittenberg, Wolfgang-Langenbeck-Str. 4, 06120 Halle (Saale), Germany.

Iucrdata
|June 8, 2026

View abstract on PubMed

Summary
This summary is machine-generated.

A novel chloro-substituted compound was synthesized via Suzuki-Miyaura coupling. Its crystal structure reveals an ortho-rhombic system with dense packing, highlighting specific molecular conformations and bonding characteristics.

Keywords:
Hirshfeld atom refinementHirshfeld surface analysisSuzuki couplingcrystal structuremorpholinethia­diazole

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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.