Carvedilol dihydrogen phosphate hemihydrate: a powder study

Area of Science:

• Crystallography
• Materials Science
• Organic Chemistry

Background:

• Carbazole derivatives are known for their diverse applications in materials science.
• Understanding the crystal structure is key to predicting and optimizing material properties.

Purpose of the Study:

• To elucidate the crystal structure of 3-(9H-carbazol-4-yl-oxy)-2-hydroxy-N-[2-(2-methoxy-phenoxy)ethyl]propan-1-aminium dihydrogen phosphate hemihydrate.
• To analyze the intermolecular interactions, including hydrogen bonding, within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction analysis was performed.
• The crystal structure was solved and refined to determine atomic positions and bonding.

Main Results:

• The crystal structure reveals a dihedral angle of 87.2° between the tricyclic carbazole system and its benzene ring.
• Solvent water molecules and dihydrogen phosphate anions participate in extensive O-H⋯O and N-H⋯O hydrogen bonding networks.
• These hydrogen bonds link cations, anions, and solvent molecules, stabilizing the crystal packing.

Conclusions:

• The detailed crystal structure provides fundamental insights into the solid-state behavior of this carbazole derivative.
• The identified hydrogen bonding patterns are critical for understanding crystal cohesion and can inform the design of related materials.