Crystal structure of luliconazole.

Area of Science:

• Crystallography
• Medicinal Chemistry
• Molecular Modeling

Background:

• Luliconazole is a topical antifungal agent used to treat various skin infections.
• Understanding the crystal structure of luliconazole is crucial for its formulation and development.
• Previous studies have focused on its efficacy, but detailed structural information is limited.

Purpose of the Study:

• To determine and analyze the crystal structure of luliconazole.
• To investigate the molecular conformation and intermolecular interactions in the solid state.
• To provide insights into the crystal packing and bonding of luliconazole.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• The crystal structure was analyzed for molecular geometry, conformation, and intermolecular interactions.
• Hirshfeld surface analysis was used to quantify the nature and extent of intermolecular contacts.

Main Results:

• The crystal structure of luliconazole (C14H9Cl2N3S2) was successfully elucidated.
• The luliconazole molecule features a di-thiolane ring in an envelope conformation and a disordered di-chloro-phenyl ring.
• Intermolecular interactions primarily consist of weak C-H⋯N hydrogen bonds, with Hirshfeld surface analysis highlighting dominant H⋯N, H⋯Cl, H⋯H, and C⋯H contacts.

Conclusions:

• The determined crystal structure provides a detailed three-dimensional molecular model of luliconazole.
• The observed conformation and intermolecular interactions offer insights into the solid-state behavior of luliconazole.
• This structural information can aid in understanding luliconazole's physical properties and inform future drug design and formulation strategies.