2,4,6-Tri-nitro-phenyl 3-chloro-benzoate.

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• Understanding molecular interactions is crucial in materials science.
• Benzoate derivatives are important organic compounds with diverse applications.
• Crystal structure analysis provides insights into intermolecular forces.

Purpose of the Study:

• To elucidate the crystal structure of the novel benzoate derivative C13H6ClN3O8.
• To analyze the dihedral angles between aromatic rings.
• To investigate intermolecular interactions and their role in crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Geometric parameters, including dihedral angles, were precisely measured.
• Analysis of non-covalent interactions, such as C-H⋯O bonds, was performed.

Main Results:

• The crystal structure of C13H6ClN3O8 was successfully determined.
• A significant dihedral angle of 73.59° was observed between the benzene ring planes.
• Weak C-H⋯O interactions were identified, leading to the formation of helical chains along specific crystallographic axes ([101] and [100]).

Conclusions:

• The study provides a detailed structural characterization of the benzoate derivative.
• The observed molecular conformation and intermolecular interactions dictate the crystal packing.
• The findings contribute to the understanding of structure-property relationships in organic crystals.