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Issue 11, 2009
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Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?

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Abstract

The results of an extensive in silico polymorph screen with the program GRACE of paracetamol in all 230 space groups with one and two molecules in the asymmetric unit are presented. The three experimentally known forms I, II and III are found in the list of predicted crystal structures in the correct stability order with rank 1, 3 and 6, respectively. Structures with ranks 3 to 8 exhibit the same motif of 2-D hydrogen-bonded sheets. The hydrogen-bonding scheme of the rank 2 structure is markedly different from the known forms, consisting of two interpenetrating 3-D hydrogen-bonded networks. The excellent agreement with experiment and the prediction of one and only one new packing motif within the lattice energy window delimited by the known forms confirms the fitness for crystal structure prediction of the employed methodology. Analysis of the structure at rank 2 is used to propose experimental strategies that may lead to a new form IV of paracetamol.

Graphical abstract: Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?

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Publication details

The article was received on 18 May 2009, accepted on 17 Jul 2009 and first published on 30 Jul 2009


Article type: Paper
DOI: 10.1039/B909819D
Citation: CrystEngComm, 2009,11, 2475-2479
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    Can crystal structure prediction guide experimentalists to a new polymorph of paracetamol?

    M. A. Neumann and M. Perrin, CrystEngComm, 2009, 11, 2475
    DOI: 10.1039/B909819D

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