6,7-Di-hydro-5H-pyrrolo-[1,2-a]imidazole.

Area of Science:

• Crystallography
• Materials Science
• Electrochemistry

Background:

• The crystal structure of 6,7-dihydro-5H-pyrrolo-[1,2-a]imidazole (C6H8N2) was investigated.
• Understanding molecular conformations and intermolecular interactions is crucial for material properties.

Purpose of the Study:

• To determine the crystal structure of 6,7-dihydro-5H-pyrrolo-[1,2-a]imidazole at 100 K.
• To analyze the molecular conformation and crystal packing.
• To explore potential applications based on its structural features.

Main Methods:

• Single-crystal X-ray diffraction at 100 K.
• Analysis of molecular conformation (envelope conformation of pyrrolidine ring).
• Identification of intermolecular interactions (C-H⋯N hydrogen bonds).

Main Results:

• The crystal structure is monoclinic with P21/n symmetry.
• The pyrrolidine ring adopts an envelope conformation, potentially relieving torsional strain.
• C-H⋯N hydrogen bonds mediate crystal cohesion.
• The fused ring system protects the α-C atom, enhancing stability.

Conclusions:

• The determined crystal structure provides insights into the molecule's stability.
• The protected α-C atom suggests potential for electrochemical applications.
• This compound is of interest for electrolytes in fuel cells and batteries, and for electrodeposition.