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Summary

This summary is machine-generated.

This study analyzes the molecular structure of a specific chlorinated nitroaromatic compound. It details the dihedral angles of nitro and ester groups relative to the benzene ring and identifies weak intermolecular interactions in its crystal form.

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Area of Science:

Organic Chemistry
Crystallography

Background:

Understanding the molecular geometry and intermolecular forces of organic compounds is crucial for predicting their physical and chemical properties.
Chlorinated nitroaromatic compounds are important in various chemical applications, necessitating detailed structural analysis.

Purpose of the Study:

To elucidate the precise three-dimensional molecular structure of the title compound, C(8)H(5)ClN(2)O(6).
To investigate the spatial arrangement of functional groups (nitro and ester) relative to the aromatic core.
To identify and characterize intermolecular interactions within the crystal lattice.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
Analysis of bond lengths, bond angles, and dihedral angles provided insights into the molecular conformation.
Intermolecular interactions, such as C-H⋯O hydrogen bonds, were identified and analyzed.

Main Results:

The molecule C(8)H(5)ClN(2)O(6) exhibits distinct dihedral angles for its two nitro groups (29.6° and 82.3°) and the ester group (13.7°) with respect to the benzene ring.
Weak C-H⋯O interactions were observed in the crystal structure, contributing to the overall lattice stability.

Conclusions:

The study provides a detailed structural characterization of the title compound, highlighting the influence of substituents on the planarity of the aromatic system.
The identified weak C-H⋯O interactions offer insights into the crystal packing and intermolecular forces governing the solid-state behavior of this chlorinated nitroaromatic compound.