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Title: | Crystal structure of minoxidil at low temperature and polymorph prediction |
Authors: | Martín-Islán, Africa P.; Martín-Ramos, Daniel; Sainz-Díaz, C. Ignacio | Keywords: | Minoxidil Crystallization Polymorph Prediction Molecular modeling |
Issue Date: | 22-Aug-2007 | Publisher: | John Wiley & Sons | Citation: | Journal of Pharmaceutical Sciences 97(2): 815-830 (2007) | Abstract: | An 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. | Description: | 16 pages, 7 tables, 12 figures. | Publisher version (URL): | http://dx.doi.org/10.1002/jps.21015 | URI: | http://hdl.handle.net/10261/18246 | DOI: | 10.1002/jps.21015 | ISSN: | 0022-3549 | E-ISSN: | 1520-6017 |
Appears in Collections: | (IACT) Artículos |
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