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

Published online by Cambridge University Press:  17 August 2012

Iván da Silva ,
Sara López-Tosco ,
David Tejedor ,
Fernando García-Tellado  and
Javier González-Platas
Iván da Silva*
Affiliation:
SpLine Spanish CRG Beamline at the ESRF 6, Rue Jules Horowitz, BP 220, 38043 Grenoble Cedex 09, France Instituto de Ciencia de Materiales de Madrid-ICMM/CSIC, Cantoblanco, Madrid 28049, Spain
Sara López-Tosco
Affiliation:
Instituto de Productos Naturales y Agrobiología, Consejo Superior de Investigaciones Científicas, Avda. Astrofísico Francisco Sánchez 3, 38206 La Laguna, Tenerife, Spain
David Tejedor
Affiliation:
Instituto de Productos Naturales y Agrobiología, Consejo Superior de Investigaciones Científicas, Avda. Astrofísico Francisco Sánchez 3, 38206 La Laguna, Tenerife, Spain
Fernando García-Tellado
Affiliation:
Instituto de Productos Naturales y Agrobiología, Consejo Superior de Investigaciones Científicas, Avda. Astrofísico Francisco Sánchez 3, 38206 La Laguna, Tenerife, Spain
Javier González-Platas
Affiliation:
Servicio de Difracción de Rayos X, Departamento de Física Fundamental II, Universidad de La Laguna, Avda. Astrofísico Francisco Sánchez 2, 38206 La Laguna, Tenerife, Spain
*
a)Author to whom correspondence should be addressed. Electronic mail: [email protected]
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Abstract

The 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-benzyl-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 P21/c), with a = 20.2544(3) Å, b = 6.80442(9) Å, c = 21.1981(3) Å, β = 111.6388(9)° and a = 29.7747(6) Å, b = 6.27495(14) Å, c = 18.8525(3) Å, β = 107.053(2)°, respectively. These structures were determined using a direct space approach, by means of Monte Carlo technique, followed by Rietveld refinement.

Keywords

pyrrolesstructure solvingpowder diffraction
Type
Technical Articles
Information
Powder Diffraction , Volume 27 , Issue 3 , September 2012 , pp. 172 - 178
Copyright
Copyright © International Centre for Diffraction Data 2012

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