Crystal structure of ethyl 4-[(1H-pyrazol-1-yl)meth-yl]benzoate

Area of Science:

• Crystallography
• Organic Chemistry
• Supramolecular Chemistry

Background:

• Understanding molecular conformation and intermolecular interactions is crucial in crystal engineering.
• Pyrazole and benzene moieties are common in pharmaceuticals and materials science.

Purpose of the Study:

• To elucidate the crystal structure and intermolecular interactions of the title molecule C13H14N2O2.
• To analyze the spatial arrangement and bonding within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure.
• Analysis of bond lengths, bond angles, and non-covalent interactions was performed.

Main Results:

• The dihedral angle between the pyrazole and benzene rings was determined to be 76.06(11)°.
• The ethyl side chain adopted an anti conformation (C-O-C-C = -175.4(3)°).
• Weak C-H ⋯π interactions involving both ring systems were identified as the primary stabilizing forces, forming a 3D network.

Conclusions:

• The crystal structure of C13H14N2O2 is characterized by a significant inter-ring dihedral angle and specific side-chain conformation.
• Weak C-H ⋯π interactions play a key role in the self-assembly of this molecule into a three-dimensional supramolecular architecture.