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Related Experiment Video

Updated: Jan 20, 2026

Author Spotlight: Quantitative Assessment of 8-oxo-dG in MCF-7 Cells Using ELISA
05:13

Author Spotlight: Quantitative Assessment of 8-oxo-dG in MCF-7 Cells Using ELISA

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2-Oxo-2H-chromen-7-yl 2,2-di-methyl-propionate.

Hypolite Bazié1, Eric Ziki2, Sorgho Brahima1

  • 1Laboratory of Molecular Chemistry and Materials (LC2M), University Joseph KI-ZERBO, 03 BP 7021 Ouagadougou 03, Burkina Faso.

Iucrdata
|January 19, 2026
PubMed
Summary

This study details the crystal structure of a C14H14O4 compound, revealing a 54.30° dihedral angle. Molecules form chains via C-H⋯O hydrogen bonds, with detailed Hirshfeld surface analysis provided.

Keywords:
Hirshfeld surface analysiscoumarincrystal structure

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Area of Science:

  • Crystallography
  • Chemical Physics
  • Materials Science

Background:

  • Understanding molecular interactions and crystal packing is crucial for predicting material properties.
  • The 2H-chromen-2-one scaffold is present in various biologically active compounds.

Purpose of the Study:

  • To elucidate the crystal structure and intermolecular interactions of the title compound (C14H14O4).
  • To analyze the contributions of different atom-atom contacts to the Hirshfeld surface.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
  • Hirshfeld surface analysis was performed to quantify intermolecular interactions.

Main Results:

  • The dihedral angle between the 2H-chromen-2-one moiety and the ester group is 54.30(5)°.
  • Molecules are interconnected by C-H⋯O hydrogen bonds, forming C(6) [100] chains in the crystal lattice.
  • Hirshfeld surface analysis indicated that H⋯H contacts (49.5%) dominate, followed by H⋯O/O⋯H contacts (29.91%).

Conclusions:

  • The crystal structure is stabilized by a combination of hydrogen bonding and van der Waals forces.
  • Hirshfeld surface analysis provides quantitative insights into the nature and relative importance of intermolecular contacts.
  • The findings contribute to the understanding of structure-property relationships in organic crystalline materials.