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Published on: July 28, 2022
Nirmatrelvir methyl tert-butyl ether solvate
Jared P Smit1, Dale K Purcell1, David A Engers1
1Improved Pharma, LLC, 1281 Win Hentschel Blvd., West Lafayette, IN 47906, USA.
Summary
The crystal structure of nirmatrelvir methyl tert-butyl ether (MTBE) solvate was determined at 150 K. This study reveals its monoclinic symmetry and hydrogen bonding, crucial for understanding nirmatrelvir
Area of Science:
- Crystallography
- Solid-state chemistry
- Pharmaceutical science
Background:
- Nirmatrelvir is a key component in antiviral therapies.
- Understanding the solid-state structure of drug molecules is vital for formulation and stability.
- Solvate structures can influence physicochemical properties.
Purpose of the Study:
- To determine the crystal structure of the nirmatrelvir methyl tert-butyl ether (MTBE) solvate.
- To characterize the intermolecular interactions within the crystal lattice.
- To investigate the influence of solvent mixtures on crystal formation.
Main Methods:
- Single-crystal X-ray diffraction at 150 K.
- Crystallographic analysis to determine symmetry and atomic arrangement.
- Solvent evaporation crystallization techniques.
Main Results:
- The nirmatrelvir MTBE solvate (C23H32F3N5O4·C5H12O) exhibits monoclinic (P21) symmetry.
- The asymmetric unit contains one nirmatrelvir molecule and one MTBE molecule.
- N-H⋯O hydrogen bonds form [010] chains in the extended structure.
Conclusions:
- The crystal structure of the nirmatrelvir MTBE solvate has been elucidated.
- Hydrogen bonding plays a significant role in organizing the molecular structure.
- Crystal morphology is sensitive to the ratio of MTBE-methanol solvent mixtures used for crystallization.
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