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3-Carboxy-anilinium hemioxalate.

Lamia Bendjeddou¹, Sara Farah, Aouatef Cherouana

¹Laboratoire de Chimie Moléculaire, du Contrôle, de l'Environnement et des Mesures Physico-Chimiques, Faculté des Sciences Exactes, Département de Chimie, Université Mentouri de Constantine, 25000 Constantine, Algeria.

Acta Crystallographica. Section E, Structure Reports Online

|May 18, 2011

Summary

This study details the crystal structure of a compound containing 3-carboxy-anilinium cations and oxalate anions. The structure features hydrogen bonds and infinite chains, with the crystal identified as a non-merohedral twin.

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Published on: August 22, 2018

Area of Science:

Crystallography
Materials Science
Chemical Physics

Background:

Understanding the crystal structure of organic salts is crucial for materials science.
Anilinium derivatives and oxalate anions are common building blocks in crystal engineering.
Investigating hydrogen bonding interactions provides insights into molecular assembly.

Purpose of the Study:

To elucidate the crystal structure of the title compound, C(7)H(8)NO(2)(+)·0.5C(2)O(4)(2-).
To analyze the intermolecular interactions, specifically hydrogen bonding, within the crystal lattice.
To characterize the crystallographic features, including twinning.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
The crystal structure was solved and refined using established crystallographic software.
Non-merohedral twinning was identified and accounted for during the refinement process.

Main Results:

The asymmetric unit comprises a 3-carboxy-anilinium cation and a half-oxalate anion situated on a twofold rotation axis.
Intermolecular hydrogen bonds (N-H⋯O and O-H⋯O) stabilize the crystal packing.
Infinite chains of cations and oxalate anions were observed, oriented along the b and c axes.
The crystal was identified as a non-merohedral twin with a refined ratio of 0.335:0.665.

Conclusions:

The crystal structure of the 3-carboxy-anilinium oxalate compound has been successfully determined.
Hydrogen bonding plays a significant role in the formation of extended chain structures.
The presence of non-merohedral twinning is an important crystallographic characteristic of this material.