5-Methyl-isoxazole-4-carboxylic acid

Area of Science:

• Crystallography
• Molecular structure determination
• Supramolecular chemistry

Background:

• Understanding molecular interactions is crucial for materials science.
• Crystal engineering relies on predicting and controlling intermolecular forces.
• Hydrogen bonding plays a key role in the self-assembly of molecules.

Purpose of the Study:

• To elucidate the crystal structure of the compound C(5)H(5)NO(3).
• To identify and characterize intramolecular and intermolecular interactions within the crystal lattice.
• To understand how these interactions influence the overall crystal packing and stability.

Main Methods:

• Single-crystal X-ray diffraction was used to determine the molecular and crystal structure.
• Analysis of bond lengths, angles, and non-covalent interactions (hydrogen bonds, van der Waals forces).
• Computational methods may be employed for further analysis of interaction energies (if applicable).

Main Results:

• The molecule C(5)H(5)NO(3) crystallizes with a half-molecule in the asymmetric unit, lying on a crystallographic mirror plane.
• An intramolecular C-H⋯O interaction was identified within the molecule.
• Strong intermolecular O-H⋯N hydrogen bonds form linear chains along the [100] direction, further stabilized by weaker C-H⋯O interactions.

Conclusions:

• The crystal structure of C(5)H(5)NO(3) is characterized by a unique arrangement of linear chains.
• Intramolecular and intermolecular hydrogen bonding significantly dictates the observed crystal packing.
• The findings contribute to the understanding of structure-property relationships in crystalline organic compounds.