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11:01
Preparation and In Vivo Use of an Activity-based Probe for N-acylethanolamine Acid Amidase
Published on: November 23, 2016
N-(5-Bromo-pyridin-2-yl)acetamide.
Acta Crystallographica. Section E, Structure Reports Online
|November 18, 2011
Summary
This study characterizes the crystal structure of a novel brominated pyridine derivative. Molecular analysis reveals specific dihedral angles and disordered methyl groups, with hydrogen bonding forming extended crystal chains.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding the crystal packing and intermolecular interactions of organic molecules is crucial for predicting material properties.
- Pyridine derivatives are important scaffolds in medicinal chemistry and materials science.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(7)H(7)BrN(2)O.
- To investigate the molecular conformation, including dihedral angles and atom disorder.
- To analyze the hydrogen bonding network and resulting supramolecular architecture.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the crystal structure.
- Analysis of the asymmetric unit, bond lengths, bond angles, and dihedral angles.
- Identification and analysis of intermolecular interactions, specifically hydrogen bonds (N-H⋯O, C-H⋯O).
Main Results:
- The asymmetric unit contains two molecules, with one exhibiting disordered methyl hydrogen atoms (0.57:0.43 ratio).
- Dihedral angles between the pyridine rings and acetamide groups were measured as 7.27(11)° and 8.46(11)°.
- Hydrogen bonds form bifurcated R(2)(1)(5) ring motifs, leading to the formation of [110] chains in the crystal lattice.
Conclusions:
- The crystal structure of C(7)H(7)BrN(2)O has been successfully determined.
- The study highlights the role of hydrogen bonding in directing the self-assembly of these molecules into specific chain structures.
- The observed disorder and specific molecular conformations provide insights into the solid-state behavior of this compound.
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