Can crystal structure prediction be used as part of an integrated strategy for ensuring maximum diversity of isolated crystal forms? The case of 2-amino-4-nitrophenol

@inproceedings{Blagden2001CanCS,
  title={Can crystal structure prediction be used as part of an integrated strategy for ensuring maximum diversity of isolated crystal forms? The case of 2-amino-4-nitrophenol},
  author={Nicholas Blagden and Wendy I. Cross and Roger J. Davey and Mairead Broderick and Robin Gavin Pritchard and Ronald John Roberts and Raymond C. Rowe},
  year={2001}
}
Crystal structure prediction was used to explore possible modes of assembly of 2-amino-4-nitrophenol (ANP) molecules in the solid state. The results from this simulation were employed for the rational selection of solvents for the isolation of solid phases by solution crystallisation. Implementation of this crystal engineering based approach is seen as a first step in utilising predicted structural data and in this example resulted in the isolation of three crystal forms, one non-solvated… CONTINUE READING

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