Continuum Crystallization Model Derived from Pharmaceutical Crystallization Mechanisms

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2021
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Tsarfati, Yael
Biran, Idan
Houben, Lothar
Rybtchinski, Boris
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The crystallization mechanisms of organic molecules in solution are not well-understood. The mechanistic scenarios where crystalline order evolves directly from the molecularly dissolved state (“classical”) and from initially formed amorphous intermediates (“nonclassical”) are suggested and debated. Here, we studied crystallization mechanisms of two widely used analgesics, ibuprofen (IbuH) and etoricoxib (ETO), using direct cryogenic transmission electron microscopy (cryo-TEM) imaging. In the IbuH case, parallel crystallization pathways involved diverse phases of high and low density, in which the instantaneous formation of final crystalline order was observed. ETO crystallization started from well-defined round-shaped amorphous intermediates that gradually evolved into crystals. This mechanistic diversity is rationalized by introducing a continuum crystallization paradigm: order evolution depends on ordering in the initially formed intermediates and efficiency of molecular rearrangements within them, and there is a continuum of states related to the initial order and rearrangement rates. This model provides a unified view of crystallization mechanisms, encompassing classical and nonclassical pictures.

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540 Chemie
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Crystals; Imaging; Crystallization; Crystal structure; Order
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ISO 690TSARFATI, Yael, Idan BIRAN, Eduard WIEDENBECK, Lothar HOUBEN, Helmut CÖLFEN, Boris RYBTCHINSKI, 2021. Continuum Crystallization Model Derived from Pharmaceutical Crystallization Mechanisms. In: ACS Central Science. American Chemical Society (ACS). 2021, 7(5), pp. 900-908. ISSN 2374-7943. eISSN 2374-7951. Available under: doi: 10.1021/acscentsci.1c00254
BibTex
@article{Tsarfati2021Conti-53898,
  year={2021},
  doi={10.1021/acscentsci.1c00254},
  title={Continuum Crystallization Model Derived from Pharmaceutical Crystallization Mechanisms},
  number={5},
  volume={7},
  issn={2374-7943},
  journal={ACS Central Science},
  pages={900--908},
  author={Tsarfati, Yael and Biran, Idan and Wiedenbeck, Eduard and Houben, Lothar and Cölfen, Helmut and Rybtchinski, Boris}
}
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