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.

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Abstract

Crystal structure prediction was used to explore possible modes of assembly of 2-amino-4-nitrophenol (ANP) mols. in the solid state. The results from this simulation were employed for the rational selection of solvents for the isolation of solid phases by soln. crystn. Implementation of this crystal engineering based approach is seen as a 1st step in using predicted structural data and in this example gave three crystal forms, one nonsolvated structure and two solvated forms. Though too complex to be predicted, each contained elements of the packing modes identified from the crystal modeling simulations. This work demonstrates the potential application and limitations of available crystal structure modeling techniques as part of a strategy for the discovery of new crystal forms of mol. materials.

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Crystal morphology Crystal structure (can crystal structure prediction be used as part of integrated strategy for ensuring max. diversity of isolated crystal forms: case of aminonitrophenol) Crystallization Hydrogen bond (crystal engineering based on crystal structure prediction using hydrogen bonding in crystn. of aminonitrophenol) Engineering (crystal based on crystal structure prediction using hydrogen bonding in crystn. of aminonitrophenol)

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