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Summary

This summary is machine-generated.

This study details the crystal structure of a methyl ester compound, C(9)H(8)N(2)O(6). Molecular geometry and intermolecular interactions were analyzed, revealing specific orientations of functional groups and zigzag chain formation in the crystal lattice.

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Area of Science:

Crystallography
Organic Chemistry
Molecular Structure

Background:

Understanding the precise three-dimensional arrangement of atoms in organic molecules is crucial for predicting their chemical and physical properties.
The methyl ester and nitro functional groups can significantly influence molecular conformation and intermolecular interactions.

Purpose of the Study:

To elucidate the crystal structure of the compound C(9)H(8)N(2)O(6).
To analyze the molecular geometry, including the planarity of the methyl ester group and the orientation of nitro groups relative to the benzene ring.
To investigate intermolecular interactions and their role in crystal packing.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the atomic coordinates and bond parameters.
Analysis of the crystal structure included calculating root-mean-square deviations for planarity and dihedral angles between ring systems and substituents.
Identification of intermolecular interactions, such as C-H⋯O hydrogen bonds, was performed.

Main Results:

The methyl ester group exhibits near-planarity with a root-mean-square deviation of 0.002 Å.
The methyl ester group is oriented at a dihedral angle of 24.27° relative to the benzene ring.
The nitro groups are positioned at dihedral angles of 4.2° and 60.21° with respect to the benzene ring.
Molecules are linked via C-H⋯O interactions, forming characteristic zigzag chains within the crystal.

Conclusions:

The crystal structure of C(9)H(8)N(2)O(6) reveals specific conformational preferences influenced by the methyl ester and nitro substituents.
Intermolecular C-H⋯O interactions are key in organizing the molecules into zigzag chains, dictating the overall crystal architecture.