The prediction, morphology, and mechanical properties of the polymorphs of paracetamol.

摘要: The analgesic drug paracetamol (acetaminophen) has two reported metastable polymorphs, one with better tabletting properties than the stable form, and another which remains uncharacterized. We have therefore performed a systematic crystal structure prediction search for minima in lattice energy of crystalline paracetamol. monoclinic form is found as global lattice-energy minimum, but there are at least dozen energetically feasible structures found, including well-characterized orthorhombic phase. Hence, we require additional criteria to reduce number hypothetical that can be considered potential polymorphs. For this purpose elastic vapor growth morphology known predicted been estimated using second-derivative analysis attachment-energy model. These inexpensive calculations give reasonable agreement available experimental data Some str...