2-(2-Nitro-phen-yl)-1,3-benzothia-zole

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 applications.

Purpose of the Study:

• To elucidate the crystal structure and intermolecular interactions of a novel benzothiazole compound.
• To analyze the molecular conformation and packing arrangement in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided insights into molecular geometry.
• Crystal packing was investigated through the identification of hydrogen bonds and other non-covalent interactions.

Main Results:

• The benzothiazole system exhibits near planarity, with a dihedral angle of 48.3° relative to the benzene ring.
• The nitro group is significantly twisted (52.0°) from its attached benzene ring, indicating conformational flexibility.
• Crystal packing is dominated by C-H⋯O hydrogen bonds forming C(6) helical chains, supplemented by weak C-H⋯π interactions.

Conclusions:

• The study provides a detailed structural characterization of the title benzothiazole compound.
• The observed conformation and crystal packing are influenced by intramolecular and intermolecular forces.
• This structural information can guide the design of related compounds with tailored properties.