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Summary

This study details the crystal structure of a coumarin derivative, C18H14O4. The research highlights the specific orientation of its benzoate ring and its intermolecular hydrogen bonding in the crystalline state.

Keywords:
Hirshfeld surface analysiscoumarincrystal structure

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Area of Science:

  • Organic Chemistry
  • Crystallography
  • Materials Science

Background:

  • Coumarin derivatives are known for their diverse biological activities and applications in materials science.
  • Understanding the crystal packing and intermolecular interactions is crucial for predicting and tuning material properties.

Purpose of the Study:

  • To elucidate the crystal structure of the title compound, C18H14O4.
  • To analyze the spatial arrangement and interactions between molecules in the solid state.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
  • Analysis of bond lengths, bond angles, and intermolecular interactions (hydrogen bonds).

Main Results:

  • The crystal structure of C18H14O4 was successfully determined.
  • A dihedral angle of 39.78(5)° was observed between the benzoate and coumarin ring systems.
  • Infinite (101) layers were formed through C-H⋯O hydrogen bonding.

Conclusions:

  • The study provides detailed structural information for the C18H14O4 compound.
  • The identified hydrogen bonding network influences the crystal packing and material properties.
  • This structural data can serve as a basis for further research into coumarin-based materials.