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Related Concept Videos

Solvating Effects02:12

Solvating Effects

An understanding of the solvating effect helps rationalize the relation between solvation and acidity of the compound. In addition, this also explains the relative stability of conjugate bases for compounds with different pKa values. This lesson details, in-depth, the principle of solvating effects. The strength of an acid and the stability of its corresponding conjugate base are determined using pKa values. This observed relationship is a consequence of solvation, which is the interaction...
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Updated: May 9, 2026

Preparation of Contiguous Bisaziridines for Regioselective Ring-Opening Reactions
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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.

Acta Crystallographica. Section E, Crystallographic Communications
|May 8, 2026
PubMed
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

Keywords:
crystal structurenirmatrelvirpharmaceutical

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Published on: May 15, 2019

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.