Author:
Novoa de Armas Héctor,González Hernández Rolando,Boza Rivera Anailien,Pomés Hernández Ramón,Herrera Martínez Irminia
Abstract
An indexed powder diffraction pattern and related crystallographic data are reported for secnidazole [C7H11N3O3, IUPAC name: 1-(2-hydroxypropyl)-2-methyl-5-nitroimidazole], which is not represented in the Powder Diffraction File. The unit cell dimensions were determined from diffractometer methods, using monochromatic CuKα1 radiation, and evaluated by indexing programs. The monoclinic cell found for 1-(2-hydroxypropyl)-2-methyl-5-nitroimidazole is: a=12.426(2) Å, b=12.173(2) Å, c=6.656(1) Å, β=100.19(1)°, Z=4, space group P21/c (No. 14), Dx=1.271 g/cm3. Crystallization of an anhydrous powdered sample of secnidazole in a buffer solution of Na2B4O7 and NaOH (pH 10.4) resulted in crystals that contained water of crystallization, as shown by single crystal structure determination. Secnidazole exhibits crystal pseudopolymorphism, because the experimental powder pattern of the anhydrous form and the calculated pattern from the structure determination of the hydrate form are similar. Observed powder diffraction data for this drug were interpreted with the aid of a calculated pattern based upon the crystal structure determined. The cell found by TREOR90P for anhydrous secnidazole is in good agreement with that of the hemihydrate form determined from single crystal diffraction: a=12.424(2) Å, b=12.187(2) Å, c=6.662(1) Å, β=100.9(1)°; Z=4.
Publisher
Cambridge University Press (CUP)
Subject
Condensed Matter Physics,Instrumentation,General Materials Science,Radiation
Reference20 articles.
1. Well, J. L. (1987). Pharmaceutical Preformulation: The Physicochemical Properties of Drug Substances (Wiley, New York).
2. Accuracy in angle and intensity measurements in X-ray powder diffraction;Snyder;Adv. X-Ray Anal.,1983
3. Crystal Pseudopolymorphism of Cephaloglycin and Cephalexin
4. Estructura cristalina del (hidroxi-2-propil)-1-metil-2-nitro-5-imidazol hemihidratado;Novoa de Armas;Rev. CENIC (Ciencias Químicas),1997
5. Powder Diffraction Data for Two Energetic Materials and a Proposed Intensity Figure of Merit
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