1-Phenyl-2-(1H-1,2,4-triazol-1-yl)ethanone

Area of Science:

• Crystallography
• Molecular Chemistry
• Supramolecular Chemistry

Background:

• Understanding molecular interactions is crucial for material science.
• The 1,2,4-triazole moiety is a common scaffold in medicinal chemistry and materials science.
• Crystal structure analysis provides fundamental insights into intermolecular forces.

Purpose of the Study:

• To elucidate the crystal structure of the title compound C(10)H(9)N(3)O.
• To investigate the intermolecular interactions governing the crystal packing.
• To characterize the spatial arrangement and bonding of the triazole and phenyl rings.

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.
• Identification and analysis of intermolecular interactions, including hydrogen bonds and pi-pi stacking.

Main Results:

• The molecule C(10)H(9)N(3)O exhibits a dihedral angle of 88.72° between the triazole and phenyl rings.
• Intermolecular hydrogen bonds (C-H⋯O and C-H⋯N) were observed, linking molecules into a cohesive structure.
• Various C-H⋯π and weak π-π contacts were identified between aromatic rings, contributing to crystal stabilization.

Conclusions:

• The crystal structure is stabilized by a combination of hydrogen bonding and π-π interactions.
• The near-perpendicular orientation of the aromatic rings influences the packing arrangement.
• This study provides valuable data on the solid-state behavior of this triazole derivative.