An ortho-rhom-bic polymorph of isavuconazole

Area of Science:

• Crystallography
• Solid-state chemistry
• Pharmaceutical science

Background:

• Isavuconazole is a broad-spectrum triazole antifungal agent.
• Polymorphism in pharmaceuticals can impact solubility, stability, and bioavailability.
• Understanding different crystalline forms is crucial for drug development.

Purpose of the Study:

• To characterize a newly identified ortho-rhom-bic polymorph of isavuconazole.
• To elucidate the crystal structure and supra-molecular architecture of this new form.
• To compare the ortho-rhom-bic polymorph with the previously reported monoclinic form.

Main Methods:

• Single-crystal X-ray diffraction
• Hirshfeld surface analysis
• Energy framework analysis

Main Results:

• The title compound, C22H17F2N5OS, represents a new ortho-rhom-bic polymorph of isavuconazole with R,R configuration at stereogenic centers.
• A mono-periodic chain motif formed by O-H⋯N hydrogen bonds was observed.
• The crystal structure propagates into a tri-periodic supra-molecular network via C-H⋯N interactions.

Conclusions:

• The ortho-rhom-bic polymorph of isavuconazole exhibits a distinct supra-molecular arrangement compared to the monoclinic form.
• Hirshfeld surface and energy framework analyses provide insights into intermolecular interactions.
• This finding contributes to the understanding of isavuconazole's solid-state properties.