2-Imi-niumyl-1,3-diazepane-4-carboxyl-ate

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• L-arginine derivatives are crucial in biological systems.
• Understanding novel molecular structures aids in drug discovery and materials science.
• Cyclization of amino acids can lead to unique chemical properties.

Purpose of the Study:

• To characterize a novel cyclized derivative of l-arginine.
• To elucidate the molecular conformation and crystal structure of the compound.
• To investigate the role of hydrogen bonding in stabilizing the structure.

Main Methods:

• Synthesis of the cyclized l-arginine derivative.
• X-ray crystallography for structure determination.
• Analysis of hydrogen bonding interactions (intra- and intermolecular).

Main Results:

• The compound, C(6)H(11)N(3)O(2), was synthesized and characterized.
• It exists as a zwitterion with charges on guanidinium and carboxylate groups.
• The 1,3-diazepane ring adopts a twisted chair conformation.
• One intramolecular and three intermolecular N-H⋯O hydrogen bonds were identified.

Conclusions:

• The cyclized l-arginine derivative exhibits unique structural features.
• Hydrogen bonding is critical for stabilizing both the molecular conformation and the overall crystal packing.
• This structural insight contributes to the understanding of amino acid derivatives and their solid-state properties.