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Updated: May 13, 2026
11:01
Preparation and In Vivo Use of an Activity-based Probe for N-acylethanolamine Acid Amidase
Published on: November 23, 2016
N,N-Bis(4-nitro-phen-yl)acetamide
Kokichi Nanaura1, Tsunehisa Okuno
1Department of Material Science and Chemistry, Wakayama University, Sakaedani, Wakayama, 640-8510, Japan.
Acta Crystallographica. Section E, Structure Reports Online
|March 12, 2013
Summary
This study details the crystal structure of a compound (C14H11N3O5), revealing specific dihedral angles between its amide, benzene rings, and nitro groups. Molecular interactions in the crystal lattice form chains through hydrogen bonding.
Area of Science:
- Crystallography
- Organic Chemistry
- Molecular Structure
Background:
- Understanding molecular conformation and intermolecular interactions is crucial in materials science and drug design.
- The specific arrangement of functional groups influences a compound's physical and chemical properties.
Purpose of the Study:
- To elucidate the three-dimensional molecular structure of the compound C14H11N3O5.
- To analyze the dihedral angles between the constituent functional groups (amide, benzene rings, nitro groups).
- To investigate the intermolecular interactions and crystal packing in the solid state.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular structure.
- Analysis of dihedral angles and bond parameters provided insights into molecular geometry.
- Identification of hydrogen bonding interactions (C-H⋯O) characterized crystal packing.
Main Results:
- The compound C14H11N3O5 exhibits specific dihedral angles: 39.66° and 63.04° between the amide group and the two benzene rings.
- A dihedral angle of 86.04° was observed between the two benzene rings.
- Benzene rings form small dihedral angles (4.42° and 8.91°) with adjacent nitro groups.
- Inversion dimers formed by C-H⋯O hydrogen bonds link to form [100] propagating chains.
Conclusions:
- The crystal structure of C14H11N3O5 is characterized by significant torsional angles between its aromatic and amide moieties.
- Intermolecular C-H⋯O hydrogen bonds play a key role in organizing molecules into dimers and extended chains within the crystal lattice.
- The detailed structural information provides a foundation for understanding the compound's properties and potential applications.
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