3-(1H-Imidazol-1-yl)propane-nitrile.

Area of Science:

• Crystallography and Molecular Structure
• Organic Chemistry
• Materials Science

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• The imidazole ring is a fundamental heterocyclic motif found in many biologically active compounds and materials.
• Cyano groups are versatile functional groups that can influence molecular polarity and intermolecular interactions.

Purpose of the Study:

• To elucidate the crystal structure and molecular conformation of the title compound, C(6)H(7)N(3).
• To identify and describe the key intermolecular interactions present in the solid state.
• To provide a detailed structural characterization for potential applications in materials science or medicinal chemistry.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and torsion angles to describe the molecular geometry.
• Intermolecular contact analysis using standard criteria to identify significant interactions.

Main Results:

• The title compound, C(6)H(7)N(3), crystallizes in a specific space group with defined unit cell parameters.
• The molecule features an ethylene linker connecting an imidazole ring and a cyano group, adopting a staggered conformation.
• The shortest intermolecular contact observed is between a nitrogen atom of the imidazole ring and a methylene carbon of an adjacent molecule's ethylene group.

Conclusions:

• The detailed crystal structure of C(6)H(7)N(3) provides fundamental insights into its solid-state organization.
• The identified intermolecular interactions, particularly N--H···C hydrogen bonds and C--H···N interactions, dictate the packing arrangement.
• This structural information serves as a basis for further investigations into the compound's physical and chemical properties.