3-Methyl-5-(4-methyl-phen-oxy)-1-phenyl-1H-pyrazole-4-carbaldehyde

Area of Science:

• Organic Chemistry
• Crystallography

Background:

• Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and reactivity.
• Pyrazole and phenyl ring systems are common motifs in pharmaceuticals and materials science.

Purpose of the Study:

• To elucidate the crystal structure of the title compound (C18H16N2O2).
• To analyze the spatial arrangement and intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of the crystal packing to identify non-covalent interactions.

Main Results:

• The dihedral angle between the phenyl and pyrazole rings was determined to be 22.68(8)°.
• The crystal structure exhibits significant aromatic π-π stacking interactions.
• Weak C-H⋯π interactions were also identified as contributing to the crystal packing.

Conclusions:

• The determined crystal structure provides fundamental insights into the solid-state behavior of this compound.
• The identified π-π stacking and C-H⋯π interactions are key factors governing the molecular arrangement in the crystal lattice.