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Updated: Jun 1, 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
2-Nitro-N-(8-quinolyl)benzamide.
Gang Lei1, Lin-Hai Jing, Li Zhou
1School of Chemistry and Chemical Engineering, China West Normal University, Nanchong 637002, People's Republic of China.
Summary
This study details the molecular structure of a novel organic compound, C(16)H(11)N(3)O(3). Crystal packing analysis reveals stabilization through hydrogen bonds and pi-pi interactions, offering insights into molecular assembly.
Area of Science:
- Crystallography
- Organic Chemistry
- Molecular Structure Analysis
Background:
- Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
- The quinoline and nitro-benzene moieties are common pharmacophores, and their relative orientation can significantly influence biological activity.
Purpose of the Study:
- To elucidate the crystal structure and intermolecular interactions of the title compound, C(16)H(11)N(3)O(3).
- To analyze the conformational preferences of the amide group relative to the aromatic ring systems.
- To investigate the role of non-covalent interactions in stabilizing the crystal lattice.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the precise atomic coordinates and molecular geometry.
- Analysis of the crystal structure included bond lengths, bond angles, and torsion angles.
- Intermolecular interactions such as hydrogen bonding and pi-pi stacking were identified and quantified.
Main Results:
- The crystal structure of C(16)H(11)N(3)O(3) was successfully determined.
- The amide group exhibits significant twists of 8.02(1)° and 54.92(1)° relative to the quinoline and nitro-benzene rings, respectively.
- Crystal packing is stabilized by intermolecular C-H⋯O hydrogen bonds and π-π interactions between quinoline systems (centroid-centroid distance: 3.4802(13) Å).
Conclusions:
- The study provides a detailed molecular and crystallographic description of C(16)H(11)N(3)O(3).
- The observed conformational twists and intermolecular interactions are key factors governing the solid-state structure.
- These findings contribute to the understanding of structure-property relationships in related organic compounds.
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