Issue 47, 2021

Features of the conformation of galunisertib molecules in the crystal structures of its solvates

Abstract

Crystal chemical analysis of 11 solvates of galunisertib (GAL·Q where GAL is C22H19N5O, Q is a solvent molecule) – one of the most prolific compounds in the number of structurally characterized polymorphic modifications – was carried out using the method of molecular Voronoi–Dirichlet polyhedra. Based on the kΦ criterion, it was established that all 12 crystallographically different GAL molecules in the 11 solvates realize unique conformations that have no analogues in the crystal structures of 10 pure GAL polymorphs containing also 12 different conformers. The same result was obtained on the basis of the simplified kΦ criterion tested here for the first time, which takes into account Voronoi–Dirichlet polyhedra faces only with ranks equal to 2, 3, and 4. It was found that in all cases the difference in the conformations of GAL molecules is determined by a set of intramolecular contacts.

Graphical abstract: Features of the conformation of galunisertib molecules in the crystal structures of its solvates

Supplementary files

Article information

Article type
Paper
Submitted
27 ሴፕቴ 2021
Accepted
03 ኖቬም 2021
First published
04 ኖቬም 2021

CrystEngComm, 2021,23, 8269-8275

Features of the conformation of galunisertib molecules in the crystal structures of its solvates

V. N. Serezhkin and A. V. Savchenkov, CrystEngComm, 2021, 23, 8269 DOI: 10.1039/D1CE01300A

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