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Ionic Crystal Structures02:42

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Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
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Amphotericin B is a broad-spectrum antifungal agent that exploits structural differences between fungal and mammalian cell membranes. Its amphipathic structure—featuring a hydrophobic polyene-lactone ring and a hydrophilic region containing mycosamine and carboxylic acid groups—enables selective binding to ergosterol, a sterol predominantly found in fungal plasma membranes. This selective interaction underlies the drug’s antifungal activity, although weak binding to...
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Crystallization of Membrane Proteins in Lipidic Mesophases
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Crystal structure of fenbuconazole.

Gihaeng Kang1, Jineun Kim1, Hyunjin Park1

  • 1Department of Chemistry and Research Institute of Natural Sciences, Gyeongsang, National University, Jinju 52828, Republic of Korea.

Acta Crystallographica. Section E, Crystallographic Communications
|September 24, 2015
PubMed
Summary

This study details the crystal structure of fenbuconazole, a conazole fungicide. It reveals specific molecular orientations and intermolecular interactions, including hydrogen bonds and pi-pi interactions, forming a 3D crystal architecture.

Keywords:
C—Cl⋯π inter­actionscrystal structurefenbuconazolefungicideπ–π inter­actions

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Area of Science:

  • Crystallography
  • Organic Chemistry
  • Fungicide Research

Background:

  • Fenbuconazole is a widely used conazole fungicide.
  • Understanding its crystal structure is crucial for its application and development.
  • Previous structural data may be limited or require further elucidation.

Purpose of the Study:

  • To determine the detailed crystal structure of fenbuconazole.
  • To analyze the molecular geometry, including dihedral and torsion angles.
  • To investigate intermolecular interactions and their role in crystal packing.

Main Methods:

  • Single-crystal X-ray diffraction analysis.
  • Analysis of bond lengths, bond angles, and torsion angles.
  • Identification and characterization of intermolecular interactions (hydrogen bonds, pi-pi interactions, C-Cl...pi interactions).

Main Results:

  • The dihedral angles between the benzene, chloro-phenyl, and triazole rings were determined.
  • The anti orientation of the C-C-C-C linkage was confirmed with a torsion angle of 174.47(12)°.
  • Two-dimensional networks were formed by C-H⋯N hydrogen bonds and C-Cl⋯π interactions, further organized into a 3D architecture by π-π interactions.

Conclusions:

  • The study provides a comprehensive understanding of fenbuconazole's solid-state structure.
  • The identified intermolecular interactions dictate the molecule's crystal packing and overall architecture.
  • This structural insight can inform the design of new fungicides with improved properties.