Ab initio crystal structure determination of two chain functionalized pyrroles from synchrotron X-ray powder diffraction data
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-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.
| Main Authors: | , , , , |
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| Other Authors: | |
| Format: | artículo biblioteca |
| Published: |
Cambridge University Press
2012-09
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| Subjects: | Powder diffraction, Structure solving, Pyrroles, |
| Online Access: | http://hdl.handle.net/10261/192624 http://dx.doi.org/10.13039/501100004837 |
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| Summary: | 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-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. |
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