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Etoricoxibium picrate.

Jerry P Jasinski, Ray J Butcher, M S Siddegowda

Acta Crystallographica. Section E, Structure Reports Online

|April 28, 2011

Summary

This summary is machine-generated.

This study details the crystal structure of a title salt, revealing significant twists between pyridine rings and interactions like hydrogen bonds and pi-pi stacking. These interactions form a 2D network in the crystal packing.

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Area of Science:

Crystallography
Supramolecular Chemistry
Organic Chemistry

Background:

Understanding the crystal packing and intermolecular interactions of organic salts is crucial for predicting their physical properties.
Bipyridine derivatives are important structural motifs in coordination chemistry and materials science.

Purpose of the Study:

To elucidate the detailed crystal structure of the title salt, including molecular conformation and intermolecular interactions.
To analyze the hydrogen bonding network and pi-pi stacking interactions within the crystal lattice.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the three-dimensional structure of the title salt.
Analysis of bond distances, bond angles, dihedral angles, and non-covalent interactions was performed.

Main Results:

The bipyridine unit exhibits a significant twist (33.9°) between its pyridine rings.
Dihedral angles between the sulfonyl-benzene ring and pyridine rings range from 49.3° to 51.2°.
The crystal packing is characterized by N-H⋯O hydrogen bonds, weak C-H⋯O interactions, and pi-pi stacking, forming a two-dimensional network.

Conclusions:

The crystal structure reveals a specific conformational arrangement of the title salt driven by intermolecular forces.
The identified hydrogen bonding and pi-pi stacking interactions are key to the formation of the observed 2D network structure.