Carnosinium bromide

Area of Science:

• Crystallography
• Chemical Physics
• Biochemistry

Background:

• The study investigates the structural properties of a specific salt, C9H15N4O3+·Br−.
• This compound is identified as a 'cationic zwitterion' with a complex charge distribution.

Purpose of the Study:

• To elucidate the detailed crystal structure of the title salt.
• To analyze the conformational behavior of the dipeptide component.
• To understand the intermolecular interactions governing the crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of hydrogen bonding networks (N-H⋯O, N-H⋯(O,O), N-H⋯Br) and weak interactions (C-H⋯O, C-H⋯Br).

Main Results:

• The asymmetric unit contains four cations and four anions.
• The dipeptide exhibits both 'anti' and 'gauche' conformations.
• The crystal structure is characterized by extensive hydrogen bonding forming (010) sheets.
• Weak C-H⋯O and C-H⋯Br interactions further stabilize the structure.

Conclusions:

• The crystal structure reveals a complex interplay of charge, conformation, and intermolecular forces.
• The hydrogen bonding network is key to the formation of the layered structure.
• The findings contribute to the understanding of zwitterionic compounds and their solid-state behavior.