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4-[5-(4-Fluoro-phen-yl)-1,2-oxazol-4-yl]pyridine.

Pierre Koch1, Dieter Schollmeyer2, Stefan Laufer3

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Summary

This study details the crystal structure of a novel compound, C14H9FN2O. Researchers determined its monoclinic space group and the precise dihedral angles between its core rings.

Keywords:
MAP kinase inhibitorcrystal structureisooxazolepyridine

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Area of Science:

  • Crystallography and Materials Science
  • Organic Chemistry

Background:

  • Understanding the three-dimensional structure of organic compounds is crucial for predicting their properties and potential applications.
  • Isoxazole derivatives are a class of heterocyclic compounds with diverse biological and chemical activities.

Purpose of the Study:

  • To elucidate the crystal structure of the title compound, C14H9FN2O.
  • To determine the spatial arrangement and dihedral angles of the aromatic rings within the crystal lattice.

Main Methods:

  • Single crystal X-ray diffraction analysis was performed on the title compound.
  • The crystal structure was solved and refined in the monoclinic space group P21/c.

Main Results:

  • The compound C14H9FN2O was confirmed to crystallize in the monoclinic space group P21/c.
  • The dihedral angle between the central isoxazole ring and the 4-fluorophenyl ring was found to be 32.64(5)°.
  • The dihedral angle between the central isoxazole ring and the pyridine ring was determined to be 32.70(7)°.

Conclusions:

  • The crystal structure provides precise geometric data for the title compound.
  • The determined dihedral angles offer insights into the molecular conformation and potential intermolecular interactions.