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Updated: May 2, 2026
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A General Method for Detecting Nitrosamide Formation in the In Vitro Metabolism of Nitrosamines by Cytochrome P450s
Published on: September 25, 2017
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2-Chloro-5-nitro-pyridin-4-amine.
1College of Chemical and Biological Engineering, Yancheng Institute of Technology, Yinbing Road No.9 Yancheng, Yancheng 224051, People's Republic of China.
Summary
This study details the crystal structure of a molecule with mirror symmetry, revealing intramolecular hydrogen bonds and intermolecular interactions that form crystal chains. The findings offer insights into molecular arrangement and bonding in crystalline solids.
Area of Science:
- Crystallography and Molecular Structure
- Supramolecular Chemistry
Background:
- Understanding the three-dimensional arrangement of atoms in molecules is fundamental to chemistry and materials science.
- Hydrogen bonding and other intermolecular forces play a critical role in determining crystal packing and material properties.
Purpose of the Study:
- To elucidate the crystal structure of the molecule C(5)H(4)ClN(3)O(2).
- To identify and characterize intra-molecular and inter-molecular interactions, including hydrogen bonds.
- To describe the resulting supramolecular architecture in the solid state.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of atomic positions and bond lengths/angles to identify symmetry elements and interactions.
- Topological analysis of hydrogen bonding networks.
Main Results:
- The molecule C(5)H(4)ClN(3)O(2) exhibits mirror symmetry with all atoms located in the mirror plane.
- An intramolecular N-H⋯O hydrogen bond was observed between the nitro (-NO(2)) and amino (-NH(2)) groups.
- Intermolecular N-H⋯Cl and N-H⋯N hydrogen bonds link adjacent molecules into chains propagating along the [100] direction.
Conclusions:
- The crystal structure is stabilized by a combination of intramolecular and intermolecular hydrogen bonding.
- The observed hydrogen bonding patterns lead to the formation of one-dimensional chains in the crystal lattice.
- The study provides a detailed understanding of the structural features and intermolecular interactions of C(5)H(4)ClN(3)O(2).
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