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3,5-Dinitro-pyridin-4(1H)-one monohydrate.

Ying Li, Ping Li, Qiu-Ping Zhou

Acta Crystallographica. Section E, Structure Reports Online

|January 5, 2011

Summary

This study details the crystal structure of 3,5-dinitro-pyridin-4(1H)-one monohydrate. Hydrogen bonding between the organic molecules and water creates a unique layered structure, revealing insights into crystal packing.

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Area of Science:

Crystallography
Organic Chemistry
Materials Science

Background:

Understanding the hydrogen bonding and crystal packing of organic molecules is crucial for predicting material properties.
3,5-dinitro-pyridin-4(1H)-one is a nitrogen-rich heterocyclic compound with potential applications in energetic materials.

Purpose of the Study:

To elucidate the detailed crystal structure of 3,5-dinitro-pyridin-4(1H)-one monohydrate.
To investigate the role of water molecules in the supramolecular assembly of this compound.
To characterize the hydrogen bonding network and its influence on the overall crystal architecture.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
Analysis of intermolecular interactions, including hydrogen bonds, was performed.
Symmetry analysis was used to describe the arrangement of molecules in the crystal lattice.

Main Results:

The asymmetric unit contains three independent organic molecules and three water molecules.
Each organic molecule exhibits an N-H⋯O(water) hydrogen bond.
Water molecules act as hydrogen bond donors to two carbonyl oxygen atoms, forming a characteristic layer motif.
Two of the three formula units occupy special positions with site symmetry 2.

Conclusions:

The crystal structure of 3,5-dinitro-pyridin-4(1H)-one monohydrate is characterized by a robust hydrogen bonding network involving water molecules.
This network leads to the formation of a layered supramolecular architecture.
The presence of molecules on special positions influences the overall symmetry and packing efficiency of the crystal.