Conformational polymorphs, multiple Z′ crystal structures and phase transformations

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Abstract

A review. Mol. conformer (Econf) and crystal lattice energy (Ulatt) contributions are of comparable magnitude in crystal structures of flexible mols. Bond torsion variations about C-C single bonds are worth 1-3 kcal mol-1 and hydrogen bonds, intermol. interactions have energy of 1-10 kcal mol-1. Both these energy factors should be considered in calcg. the total crystal energy (Etotal) of org. cryst. solids. Intra- and intermol. contributions may be additive or cancel one another. Polymorphism is likely in mol. systems wherein mol. conformer and crystal energy effects compensate one other, i.e. a metastable conformer resides in a stable packing arrangement or a stable rotamer is present in a metastable crystal environment. Org. conformational polymorphs are promiscuous in a small energy window of

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  • SGR: 38549153231
  • PUI: 351152199
  • SCOPUS: 2-s2.0-38549153231
  • ISSN: 09704140

Authors

  • Ashwini Nangia

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