Jump to main content
Jump to site search

Issue 21, 2017
Previous Article Next Article

Experimental tests for quality validation of computationally predicted crystal structures – a case of a conformationally flexible procyanidin A-2 dihydrate

Author affiliations

Abstract

Crystal structure prediction (CSP) of large, flexible, multi-component crystals is currently one of the most challenging computational tasks. In this work, we present a new approach to the CSP procedure, in which computationally generated crystal structures are evaluated not only on the basis of lattice energy, but also by the similarity of their theoretical NMR parameters and PXRD diffractograms with the experimental results. We employ procyanidin A-2 dihydrate as a model structure, and prove that even for such large and flexible systems with multiple possibilities of hydrogen bond formation it is possible to obtain a true crystal structure without single crystal diffraction experiments, on the condition that all three measures, i.e. lattice energy, NMR and PXRD similarity, are accounted for in an appropriate manner, so that they can guide us through a labyrinth of CSP-generated structures. The similarity of NMR parameters allows for unambiguous identification of the conformation of a molecule inside the crystal, whereas the PXRD data plainly indicates the true space group and, when combined with the crystal lattice energy, also the correct packing arrangement. Such an approach allows for faster elimination of incorrect structures, which in particular cases may be the only chance to obtain the true crystal structure within reasonable time and effort.

Graphical abstract: Experimental tests for quality validation of computationally predicted crystal structures – a case of a conformationally flexible procyanidin A-2 dihydrate

Back to tab navigation

Supplementary files

Publication details

The article was received on 31 Mar 2017, accepted on 10 May 2017 and first published on 10 May 2017


Article type: Paper
DOI: 10.1039/C7CE00618G
Citation: CrystEngComm, 2017,19, 2903-2913
  •   Request permissions

    Experimental tests for quality validation of computationally predicted crystal structures – a case of a conformationally flexible procyanidin A-2 dihydrate

    M. K. Dudek, G. Bujacz and M. J. Potrzebowski, CrystEngComm, 2017, 19, 2903
    DOI: 10.1039/C7CE00618G

Search articles by author

Spotlight

Advertisements