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Small molecule, big difference: The role of water in the crystallization of paclitaxel

Lookup NU author(s): Dr Liana Vella-Zarb, Dr Ulrich Baisch


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Paclitaxel is an important antineoplastic drug, which is used widely in the treatment of many forms of cancer. The crystal structures of the anhydrous form and the hemihydrate were determined from laboratory X-ray powder diffraction data, whereas the dihydrate was solved from single-crystal synchrotron diffraction data. Intermolecular spaces allow for the inclusion of loosely bound water molecules, which are then lost easily upon heating. All three forms were found to crystallize in the orthorhombic spacegroup P212121, with Z′ = 2. The unit cell parameters were found to be a = 9.6530(3) Å, b = 28.1196(8) Å, c = 33.5378(14) Å, and V = 9103.5(5) Å for the anhydrous form (363 K); a = 9.6890(2) Å, b = 28.0760(4) Å, c = 33.6166(8) Å, and V = 9144.7(3) Å3 for the hemihydrate (333 K); and a = 9.512(6) Å, b = 28.064(16) Å, c = 33.08(2) Å, and V = 8829.0(9) Å3 for the dihydrate (120 K). Water loss occurs in two steps between 120 K ≤ t ≤ 363 K. The thermal stability of the hydrates and accompanying unit cell changes were observed in situ via temperature-resolved X-ray powder diffraction and thermogravimetric analysis.

Publication metadata

Author(s): Vella-zarb L, Baisch U, Dinnebier RE

Publication type: Article

Publication status: Published

Journal: Journal of Pharmaceutical Sciences

Year: 2013

Volume: 102

Issue: 2

Pages: 674-683

Print publication date: 30/11/2012

ISSN (print): 0022-3549

ISSN (electronic): 1520-6017

Publisher: John Wiley & Sons, Inc.


DOI: 10.1002/jps.23404


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