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Dimethyl 5-nitro-isophthalate.

Min-Hao Xie¹, Pei Zou, Yong-Jun He

¹Jiangsu Institute of Nuclear Medicine, Wuxi 214063, People's Republic of China.

Acta Crystallographica. Section E, Structure Reports Online

|January 5, 2011

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This study details the molecular structure of C(10)H(9)NO(6), revealing a nitro group rotated 10.9 degrees out of the benzene ring plane. This finding contributes to understanding molecular geometry in organic compounds.

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 behavior and properties.
The nitro group's orientation relative to aromatic systems can significantly influence electronic properties and reactivity.

Purpose of the Study:

To determine the exact spatial orientation of the nitro group within the C(10)H(9)NO(6) molecule.
To provide precise crystallographic data for the title compound.

Main Methods:

Single-crystal X-ray diffraction was employed to analyze the molecular structure.
The crystal structure was solved and refined to determine atomic coordinates and bond parameters.

Main Results:

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The nitro group in C(10)H(9)NO(6) exhibits a significant deviation from planarity.
A rotation of 10.9(5)° was measured between the nitro group and the plane of the benzene ring.
Precise atomic coordinates and bond lengths/angles were established.

Conclusions:

The non-planar arrangement of the nitro group is a key structural feature of C(10)H(9)NO(6).
This geometric information is vital for computational modeling and structure-activity relationship studies.
The findings contribute to the broader understanding of substituent effects in aromatic systems.