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Ionic Crystal Structures02:42

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From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
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Crystal structure of chlorfluazuron.

Seonghwa Cho1, Jineun Kim1, Sangjin Lee1

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

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

This study details the structure of a novel benzoyl-phenyl-urea insecticide, C20H9Cl3F5N3O3. Its crystal packing reveals hydrogen bonds and halogen interactions forming a 2D architecture.

Keywords:
Cl⋯Cl contactschlorfluazuroncrystal structureinsecticidal propertiesurea

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Area of Science:

  • Agrochemical Science
  • Crystallography
  • Organic Chemistry

Background:

  • Benzoyl-phenyl-urea compounds are widely used as insecticides.
  • Understanding the molecular structure and crystal packing is crucial for insecticide development.

Purpose of the Study:

  • To determine the crystal structure of the title benzoyl-phenyl-urea insecticide.
  • To analyze the molecular conformation and intermolecular interactions in the crystal lattice.

Main Methods:

  • Single-crystal X-ray diffraction was employed to elucidate the crystal structure.
  • Analysis of dihedral angles, hydrogen bonding, and non-covalent interactions was performed.

Main Results:

  • The compound exhibits specific dihedral angles between its aromatic rings (79.51° and 78.84°).
  • N-H⋯O hydrogen bonds form inversion dimers, further linked by F⋯Cl and Cl⋯Cl contacts.
  • Weak π-π interactions contribute to a two-dimensional crystal architecture.

Conclusions:

  • The detailed crystal structure provides insights into the solid-state behavior of this insecticide.
  • Intermolecular interactions play a significant role in the compound's crystal packing and potential efficacy.