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Issue 7, 2014
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Predicting crystal structures of organic compounds

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Currently, organic crystal structure prediction (CSP) methods are based on searching for the most thermodynamically stable crystal structure, making various approximations in evaluating the crystal energy. The most stable (global minimum) structure provides a prediction of an experimental crystal structure. However, depending on the specific molecule, there may be other structures which are very close in energy. In this case, the other structures on the crystal energy landscape may be polymorphs, components of static or dynamic disorder in observed structures, or there may be no route to nucleating and growing these structures. A major reason for performing CSP studies is as a complement to solid form screening to see which alternative packings to the known polymorphs are thermodynamically feasible.

Graphical abstract: Predicting crystal structures of organic compounds

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Publication details

The article was received on 29 Jul 2013 and first published on 22 Nov 2013

Article type: Tutorial Review
DOI: 10.1039/C3CS60279F
Citation: Chem. Soc. Rev., 2014,43, 2098-2111
  • Open access: Creative Commons BY-NC license
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    Predicting crystal structures of organic compounds

    S. L. Price, Chem. Soc. Rev., 2014, 43, 2098
    DOI: 10.1039/C3CS60279F

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