Solvates, salts, and cocrystals: a proposal for a feasible classification system

E. Grothe, H. Meekes, E. Vlieg, J. H. Ter Horst, R. De Gelder

Research output: Contribution to journalArticle

75 Citations (Scopus)
96 Downloads (Pure)

Abstract

The design of pharmaceutical cocrystals has initiated widespread debate on the classification of cocrystals. Current attempts to classify multicomponent crystals suffer from ambiguity, which has led to inconsistent definitions for cocrystals and for multicomponent crystals in general. Inspired by the work of Aitipamula et al. (Cryst. Growth Des. 2012, 12, 2147-2152), we present a feasible classification system for all multicomponent crystals. The present classification enables us to analyze and classify multicomponent crystal structures present in the Cambridge Structural Database (CSD). This reveals that all seven classes proposed are relevant in terms of frequency of occurrence. Lists of CSD refcodes for all classes are provided. We identified over 5000 cocrystals in the CSD, as well as over 12 000 crystals with more than two components. This illustrates that the possibilities for alternative drug formulations can be increased significantly by considering more than two components in drug design.

Original languageEnglish
Pages (from-to)3237-3243
Number of pages7
JournalCrystal Growth and Design
Volume16
Issue number6
Early online date21 Apr 2016
DOIs
Publication statusPublished - 1 Jun 2016

Keywords

  • solvates
  • crystal structures
  • salts

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