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Polymorphism refers to the existence of a drug substance in multiple crystalline forms, known as polymorphs. Recently, this term has been expanded to include solvates (forms containing a solvent), amorphous forms (non-crystalline forms), and desolvated solvates (forms from which the solvent has been removed).
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Crystal structure of dimethomorph.

Gihaeng Kang1, Jineun Kim1, Eunjin Kwon1

  • 1Department of Chemistry and Research Institute of Natural Sciences, Gyeongsang National University, Jinju 660-701, Republic of Korea.

Acta Crystallographica. Section E, Crystallographic Communications
|September 24, 2015
PubMed
Summary
This summary is machine-generated.

Dimethomorph, a morpholine fungicide, exhibits specific dihedral angles between its phenyl and morpholine rings. Molecular structure analysis reveals C-H⋯O hydrogen bonds and Cl⋯π interactions contributing to its crystal packing.

Keywords:
crystal structuredimethomorphfungicideprop-2-en-1-one

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Area of Science:

  • Chemical Crystallography
  • Fungicide Development
  • Organic Chemistry

Background:

  • Dimethomorph is a morpholine fungicide widely used in agriculture.
  • Understanding its molecular structure is crucial for optimizing its efficacy and developing new fungicides.

Purpose of the Study:

  • To elucidate the crystal structure of dimethomorph.
  • To analyze the molecular conformation and intermolecular interactions of dimethomorph.

Main Methods:

  • Single crystal X-ray diffraction was employed to determine the three-dimensional structure.
  • Analysis of dihedral angles and intermolecular interactions (hydrogen bonds, Cl⋯π interactions) was performed.

Main Results:

  • The crystal structure of dimethomorph (C21H22ClNO4) was determined.
  • Dihedral angles between the central chloro-phenyl ring and the terminal benzene and morpholine rings were found to be 71.74° and 63.65°, respectively.
  • Molecules are interconnected through C-H⋯O hydrogen bonds and weak Cl⋯π interactions, forming a 3D supramolecular architecture.

Conclusions:

  • The determined crystal structure provides insights into the molecular geometry of dimethomorph.
  • The identified intermolecular interactions are key to the compound's solid-state packing and may influence its biological activity.