Surface Induced Phenytoin Polymorph. 1. Full Structure Solution by Combining Grazing Incidence X-ray Diffraction and Crystal Structure Prediction

Doris E. Braun, Arianna Rivalta, Andrea Giunchi, Natalia Bedoya-Martinez, Benedikt Schrode, Elisabetta Venuti, Raffaele Guido Della Valle, Oliver Werzer

Research output: Contribution to journalArticleResearchpeer-review

Abstract

Understanding the behavior and properties of molecules assembled in thin layers requires knowledge of their crystalline packing. The drug phenytoin (5,5-diphenylhydantoin) is one of the compounds that can be grown as a surface induced polymorph. By using grazing incidence X-ray diffraction, the monoclinic unit cell of the new form II can be determined, but, due to crystal size and the low amount of data, a full solution using conventional structure solving strategies fails. In this work, the full solution has been obtained by combining computational structure generation and experimental results. The comparison between the bulk and the new surface induced phase reveals significant packing differences of the hydrogen-bonding network, which might be the reason for the faster dissolution of form II with respect to form I. The results are very satisfactory, and the method might be adapted for other systems, where, due to the limited amount of experimental data, one must rely on additional approaches to gain access to more detailed information to understand the solid-state behavior.

Original languageEnglish
Pages (from-to)6058-6066
Number of pages9
JournalCrystal Growth and Design
Volume19
Issue number11
DOIs
Publication statusPublished - 6 Nov 2019

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ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics

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