2-(5-Methyl-1,3,4-oxa-diazol-2-yl)phenyl acetate

Area of Science:

• Crystallography
• Medicinal Chemistry
• Organic Chemistry

Background:

• Understanding the solid-state structure of bioactive compounds is crucial for drug design.
• The title compound, C11H10N2O3, is a potential bioactive molecule requiring structural characterization.
• Knowledge of molecular conformation and intermolecular interactions influences pharmacokinetic properties.

Purpose of the Study:

• To elucidate the crystal structure of the potential bioactive compound C11H10N2O3.
• To analyze the molecular geometry, including ring planarity and dihedral angles.
• To investigate intermolecular interactions in the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles was performed.
• Intermolecular interactions, such as pi-pi stacking, were identified and quantified.

Main Results:

• The benzene and oxa-diazole rings are nearly coplanar (dihedral angle 4.14°).
• The ester plane is significantly rotated from the benzene plane (dihedral angle 82.69°).
• Molecules form layered structures stabilized by weak pi-pi interactions between aromatic rings (centroid separation 3.77 Å).

Conclusions:

• The determined crystal structure provides a detailed understanding of C11H10N2O3's solid-state arrangement.
• The observed molecular conformation and intermolecular interactions are key features for potential biological activity.
• This structural data serves as a foundation for further investigation into the compound's medicinal chemistry applications.