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08:43
Protocol for the Synthesis of Ortho-trifluoromethoxylated Aniline Derivatives
Published on: January 19, 2016
{2-[(1,3-Benzo-thia-zol-2-yl)meth-oxy]-5-chloro-phen-yl}(4-chloro-phen-yl)methan-one
K N Venugopala1, Susanta K Nayak, B Odhav
1Department of Biotechnology and Food Technology, Durban University of Technology, Durban 4001, South Africa.
Acta Crystallographica. Section E, Structure Reports Online
|September 19, 2013
Summary
This study details the crystal structure of a novel chlorinated benzothiazole derivative. The compound forms a 3D network through various intermolecular interactions, revealing its solid-state architecture.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Benzothiazole derivatives are important scaffolds in medicinal chemistry and materials science.
- Understanding the solid-state structure of organic compounds is crucial for predicting their properties and designing new materials.
Purpose of the Study:
- To elucidate the crystal structure of a specific chlorinated benzothiazole derivative (C21H13Cl2NO2S).
- To analyze the intermolecular interactions governing the crystal packing and network formation.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of dihedral angles between key molecular fragments was performed.
- Identification and characterization of intermolecular interactions (hydrogen bonds, C-H···π) were conducted.
Main Results:
- The crystal structure reveals specific dihedral angles between the benzothiazole ring, 4-chlorophenyl-methanone unit, and 5-chlorophenyl ring (0.94(1)°, 70.65(5)°, and 66.20(5)°).
- Dimeric units are formed via C-H⋯N hydrogen bonds.
- These dimeric units are further interconnected by C-H⋯O and C-H⋯π interactions, constructing a three-dimensional network.
Conclusions:
- The study provides a detailed structural analysis of the chlorinated benzothiazole derivative.
- The identified intermolecular interactions dictate the formation of an extended 3D crystal network.
- This structural insight is valuable for the design of novel organic materials and pharmaceuticals.
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