4-Formyl-2-nitro-phenyl 3-nitro-2-methyl-benzoate

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding the solid-state behavior of organic molecules is crucial for material science.
• Aryl benzoate derivatives are important structural motifs in various chemical applications.

Purpose of the Study:

• To elucidate the crystal structure and intermolecular interactions of a novel formyl nitro aryl benzoate derivative.
• To analyze the conformational preferences and packing arrangements of the target molecule.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, dihedral angles, and intermolecular interactions (C-H⋯O) was performed.

Main Results:

• The crystal structure of formyl nitro aryl benzoate derivative (C15H10N2O7) was determined.
• Benzene rings exhibit a dihedral angle of 4.96(3)°.
• The ester group is significantly twisted relative to the aryl rings (46.61(5)° and 49.93(5)°).
• Molecules pack in chains along [010] via C-H⋯O interactions, forming R (3) 3(15) rings.

Conclusions:

• The study provides detailed insights into the three-dimensional structure of the formyl nitro aryl benzoate derivative.
• The observed packing and interactions dictate the molecule's arrangement in the solid state.
• This structural information can be valuable for designing related compounds with specific properties.