2-Oxo-2H-chromen-7-yl penta-noate

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Coumarin derivatives are known for diverse biological activities.
• Understanding molecular structure and intermolecular interactions is crucial for designing new materials.

Purpose of the Study:

• To elucidate the crystal structure and intermolecular interactions of a novel coumarin derivative (C14H14O4).
• To analyze the factors contributing to the compound's crystal cohesion.

Main Methods:

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

Main Results:

• The coumarin nucleus was found to be planar.
• A dihedral angle of 62.20(7)° was observed between the coumarin and penta-noate moieties.
• Centrosymmetric dimers linked by C-H⋯O hydrogen bonds and π-π interactions were identified.
• Hirshfeld surface analysis indicated H⋯H contacts (44.6%) as the dominant intermolecular interaction, followed by O⋯O/O⋯H (28.2%) and H⋯C/C⋯H (16.3%) contacts.

Conclusions:

• The crystal structure is stabilized by a combination of hydrogen bonding and π-π interactions.
• Hirshfeld surface analysis provides detailed insights into the nature and proportion of intermolecular forces governing crystal packing.