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Ab initio crystal structure determination of two chain functionalized pyrroles from synchrotron X-ray powder diffraction data

Authorsda Silva, Iván; Lopez-Tosco, Sara; Tejedor, David ; García-Tellado, Fernando ; Gonzalez-Platas, Javier
KeywordsPowder diffraction
Structure solving
Issue DateSep-2012
PublisherCambridge University Press
CitationPowder Diffraction 27(3): 172-178 (2012)
AbstractThe crystal structure of two chain functionalized pyrroles, methyl 1-benzyl-5-(1-(4-chlorobenzoyloxy)-2-methoxy-2-oxoethyl)-4-(4-chlorophenyl)-1H-pyrrole-2-carboxylate and methyl 1-benzy1-4-(biphenyl-4-yl)-5-(1-(4-biphenylcarbonyloxy)-2-methoxy-2-oxoethyl)-1H-pyrrole-2-carboxylate, which are both important active candidates as antitumoral agents, have been obtained ab initio from synchrotron X-ray powder diffraction data. Both compounds crystallize in the monoclinic system (space group P2(1)/c), with a = 20.2544(3) angstrom, b = 6.80442(9) angstrom, c = 21.1981(3) angstrom, beta = 111.6388(9)degrees and a = 29.7747(6) angstrom, b = 6.27495(14) angstrom, c= 18.8525(3) angstrom, beta = 107.053(2)degrees, respectively. These structures were determined using a direct space approach, by means of Monte Carlo technique, followed by Rietveld refinement.
Publisher version (URL)https://doi.org/10.1017/S0885715612000498
Identifiersdoi: 10.1017/S0885715612000498
issn: 0885-7156
e-issn: 1945-7413
Appears in Collections:(IPNA) Artículos
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