Hirshfeld surface analysis of two bendroflumethiazide solvates

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Bendroflumethiazide is a diuretic drug.
• Solvates are crystalline solids containing solvent molecules.
• Understanding crystal structures is crucial for drug development and material properties.

Purpose of the Study:

• To investigate the crystal packing and intermolecular interactions of Bendroflumethiazide solvates.
• To validate crystal structures using Hirshfeld surface analysis.
• To confirm the positions of solvent molecules within the crystal lattice.

Main Methods:

• X-ray diffraction for crystal structure determination.
• Hirshfeld surface analysis for quantifying intermolecular interactions.
• Solvate formation with acetone and N,N-dimethylformamide.

Main Results:

• Bendroflumethiazide forms 1:1 solvates with acetone and N,N-dimethylformamide.
• Hirshfeld surface analysis provided detailed insights into crystal packing.
• The analysis confirmed the positions of methyl H atoms of solvent molecules inferred from X-ray data.

Conclusions:

• Hirshfeld surface analysis is a valuable tool for validating crystal structures.
• The study enhances the understanding of Bendroflumethiazide solvate formation and crystal packing.
• Accurate structural determination is essential for pharmaceutical applications.