Crystal Structure of Fosfomycin Tromethamine, (C4H12NO3)(C3H6O4P), from Synchrotron Powder Diffraction Data and Density Functional Theory

Autor: Zachary R. Butler, James A. Kaduk, Amy M. Gindhart, Thomas N. Blanton
Jazyk: angličtina
Rok vydání: 2019
Předmět:
Zdroj: Crystals, Vol 9, Iss 8, p 384 (2019)
Druh dokumentu: article
ISSN: 2073-4352
DOI: 10.3390/cryst9080384
Popis: The crystal structure of fosfomycin tromethamine has been solved and refined using synchrotron X-ray powder diffraction data, and optimized using density functional techniques. Fosfomycin tromethamine crystallizes in space group P1 (#1) with a = 6.20421(6), b = 9.00072(7), c = 10.91257(15) Å, α = 93.4645(5), β = 101.9734(3), γ = 99.9183(2)°, V = 584.285(2) Å3, and Z = 2. A network of discrete hydrogen bonds links the cations and anions into layers parallel to the ab-plane. The outer surfaces of the layers are composed of the methyloxirane rings of the anions and the methylene groups of the cations. Furthermore, 93% of the atoms are consistent with an additional (pseudo)center of symmetry. The powder pattern has been submitted to ICDD® for inclusion in the Powder Diffraction File™.
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