Hydrogen bonding in cytosinium dihydrogen phosphite

Area of Science:

• Crystallography
• Supramolecular Chemistry
• Materials Science

Background:

• Cytosine is a fundamental nucleobase with significant biological and chemical relevance.
• Understanding the structural properties of cytosine derivatives is crucial for developing new materials and pharmaceuticals.

Purpose of the Study:

• To elucidate the crystal structure and intermolecular interactions of a novel cytosine monophosphate compound.
• To investigate the role of hydrogen bonding in stabilizing the crystalline architecture.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed to determine the molecular and crystal structure.
• Analysis of hydrogen bonding networks, including N-H⋯O interactions, was performed.

Main Results:

• The crystal structure of C(4)H(8)N(3)O(4)P(+)·H(2)PO(3) (-) was determined, revealing a monoprotonated cytosine molecule and a monoionized phosphoric acid.
• Strong hydrogen bonds, primarily N-H⋯O interactions, were identified as the dominant forces driving the cohesion between organic and inorganic layers.
• These interactions were found to be critical for maintaining the overall stability of the crystal structure.

Conclusions:

• The study highlights the critical role of specific hydrogen bonding patterns in the self-assembly and stabilization of organic-inorganic hybrid materials.
• The findings provide insights into the structural behavior of cytosine derivatives, relevant for crystal engineering and materials design.