Methyl 3-phenyl-isoxazole-5-carboxyl-ate

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Isoxazole derivatives are a significant class of heterocyclic compounds with diverse applications in medicinal chemistry and materials science.

Purpose of the Study:

• To elucidate the precise molecular geometry of the title compound, C11H9NO3.
• To investigate the intermolecular interactions governing the crystal packing of this isoxazole derivative.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the atomic coordinates and bond parameters.
• Analysis of dihedral angles and torsion angles defined the relative orientations of the ring systems and functional groups.
• Identification of hydrogen bonding networks (C-H⋯O) was performed to understand crystal assembly.

Main Results:

• The dihedral angle between the isoxazole and phenyl rings was determined to be 19.79°.
• The ester group exhibited an inclination of 12.14° relative to the isoxazole ring.
• Molecules were observed to form layered structures through C-H⋯O hydrogen bonds parallel to the (010) plane.

Conclusions:

• The specific dihedral angles provide insight into the conformational preferences of the molecule in the solid state.
• The identified hydrogen bonding pattern dictates the formation of a layered crystal architecture.
• This structural data serves as a foundation for further studies on the chemical and physical properties of this isoxazole compound.