1-Allyl-3-chloro-5-nitro-1H-indazole

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Indazole 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 reactivity.

Purpose of the Study:

• To elucidate the crystal structure of a specific chloro-nitro-indazole derivative.
• To analyze the molecular geometry, including dihedral and torsion angles.
• To investigate intermolecular interactions and their role in crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of bond lengths, bond angles, dihedral angles, and torsion angles.
• Identification and analysis of intermolecular hydrogen bonds (C-H⋯O).

Main Results:

• The crystal structure of C10H8ClN3O2 was determined.
• A dihedral angle of 7.9° was observed between the indazole ring and the nitro group plane.
• An N-N-C-C torsion angle of 104.28° indicated rotation of the allyl group.
• Zigzag chains were formed along the b-axis due to C-H⋯O hydrogen bonds.

Conclusions:

• The study provides detailed structural information for the chloro-nitro-indazole compound.
• The observed molecular conformation and hydrogen bonding patterns dictate the crystal packing.
• This structural data can inform the design of related compounds with tailored properties.