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Bosentan monohydrate.

Manpreet Kaur¹, Jerry P Jasinski, Amanda C Keeley

¹Department of Studies in Chemistry, University of Mysore, Manasagangotri, Mysore 570 006, India.

Acta Crystallographica. Section E, Structure Reports Online

|March 12, 2013

Summary

This summary is machine-generated.

This study details the crystal structure of a sulfonamide monohydrate, revealing a U-shaped channel formed by twisted pyrimidine rings and stabilized by hydrogen bonds, forming a 2D supramolecular array.

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Area of Science:

Crystallography
Supramolecular Chemistry
Organic Chemistry

Background:

Understanding the three-dimensional arrangement of molecules in crystals is crucial for predicting material properties.
Sulfonamide derivatives are important in medicinal chemistry and materials science.

Purpose of the Study:

To elucidate the crystal structure of 4-tert-butyl-N-[6-(2-hydroxy-ethoxy)-5-(2-methoxy-phenoxy)-2-(pyrimidin-2-yl)pyrimidin-4-yl]benzene-1-sulfonamide monohydrate.
To analyze the intermolecular interactions and packing motifs in the crystal lattice.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
Analysis of dihedral angles and hydrogen bonding networks was performed.

Main Results:

The crystal structure revealed a dihedral angle of 27.0(1)° between pyrimidine rings and 47.7(8)° between benzene rings, forming a U-shaped channel.
The crystal packing is stabilized by O-H⋯O, O-H⋯N, and N-H⋯O hydrogen bonds involving a water molecule.
A two-dimensional supramolecular array was observed in the bc plane due to intermolecular interactions.

Conclusions:

The study provides detailed structural insights into the sulfonamide monohydrate.
The observed hydrogen bonding and packing arrangement contribute to the formation of a 2D supramolecular structure.