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Updated: Sep 16, 2025
11:01
Preparation and In Vivo Use of an Activity-based Probe for N-acylethanolamine Acid Amidase
Published on: November 23, 2016
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N-(4-Meth-oxy-2-methyl-5-nitro-phen-yl)acetamide.
Rao M Uppu1, Frank R Fronczek2
1Department of Environmental Toxicology Southern University and A&M College Baton Rouge LA 70813 USA.
Iucrdata
|July 9, 2025
Summary
This study details the molecular structure of a compound, revealing how its substituents deviate from the phenyl plane. The research also describes how these molecules form chains through hydrogen bonding in their crystal structure.
Area of Science:
- Crystallography
- Organic Chemistry
- Molecular Structure Analysis
Background:
- Understanding substituent effects on molecular geometry is crucial in organic chemistry.
- Crystal structure analysis provides insights into intermolecular interactions and solid-state properties.
Purpose of the Study:
- To determine the precise three-dimensional structure of the title compound (C10H12N2O4).
- To investigate the degree of deviation of substituents from the phenyl plane.
- To elucidate the intermolecular interactions and packing in the crystal structure.
Main Methods:
- Single-crystal X-ray diffraction was employed to analyze the molecular and crystal structure.
- Geometric parameters, including bond lengths, bond angles, and torsion angles, were precisely determined.
- Hydrogen bonding networks and crystal packing were analyzed.
Main Results:
- The methyl, methoxy, and nitro group substituents exhibit varying degrees of deviation from the phenyl plane.
- The acetamide group shows a significant twist (47.24°) out of the phenyl plane.
- The crystal structure features chains formed by acetamide N-H···O hydrogen bonds propagating along the [010] direction.
Conclusions:
- The study provides a detailed structural characterization of the title compound.
- The observed substituent deviations highlight the influence of electronic and steric factors on molecular conformation.
- The hydrogen bonding network dictates the extended chain structure in the solid state.
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