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Title

Crystal structure of minoxidil at low temperature and polymorph prediction

AuthorsMartín-Islán, Africa P.; Martín-Ramos, Daniel; Sainz-Díaz, C. Ignacio
KeywordsMinoxidil
Crystallization
Polymorph
Prediction
Molecular modeling
Issue Date22-Aug-2007
PublisherJohn Wiley & Sons
CitationJournal of Pharmaceutical Sciences 97(2): 815-830 (2007)
AbstractAn experimental and theoretical investigation on crystal forms of the popular and ubiquitous pharmaceutical Minoxidil is presented here. A new crystallization method is presented for Minoxidil (6-(1-piperidinyl)-2,4-pyrimidinediamide 3-oxide) in ethanol-poly(ethylene glycol), yielding crystals with good quality. The crystal structure is determined at low temperature, with a final R value of 0.035, corresponding to space group P21 (monoclinic) with cell dimensions a=9.357(1) Å, b=8.231(1) A, c = 12.931(2) A, and β = 90.353(4)°. Theoretical calculations of the molecular structure of Minoxidil are set forward using empirical force fields and quantum-mechanical methods. A theoretical prediction for Minoxidil crystal structure shows many possible polymorphs. The predicted crystal structures are compared with X-ray experimental data obtained in our laboratory, and the experimental crystal form is found to be one of the lowest energy polymorphs.
Description16 pages, 7 tables, 12 figures.
Publisher version (URL)http://dx.doi.org/10.1002/jps.21015
URIhttp://hdl.handle.net/10261/18246
DOI10.1002/jps.21015
ISSN0022-3549
E-ISSN1520-6017
Appears in Collections:(IACT) Artículos

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