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Journal of Molecular Structure

Journal of Molecular Structure

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Crystal and molecular structure of perindopril erbumine salt

Published:28 June 2011 DOI: 10.1016/j.molstruc.2011.05.005
M. Remko , J. Bojarska , P. Je?ko , L. Sieroń , A. Olczak , W. Maniukiewicz

Abstract

The crystal structure of perindopril (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxopentan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid) erbumine salt C23H43N3O5, angiotensin-converting enzyme inhibitor, was determined from single-crystal X-ray diffraction data. The compound crystallizes in the triclinic, non-centrosymetric space group P1, with unit cell dimensions a?=?6.575(3), b?=?12.165(5), c?=?16.988(8) ? and α?=?97.153(4), β?=?94.417(4), γ?=?90.349(4)°, Z?=?2. The structure was refined by full matrix least squares methods to R?=?0.037. In the solid state ionized molecules of perindopril and erbumine are linked together forming a complex via O?HN+ hydrogen bonds between the positively charged amino groups of the erbuminium cations and oxygen atoms of the perindopril carboxylate groups. Intermolecular NH?O and CH?O contacts seem to be effective in the stabilization of the structure, resulting in the formation of a three-dimensional network.

The gas-phase structure of perindopril–erbumine complex was optimized by the HF/6-31G(d) and Becke3LYP/6-31G(d) methods. The conformational behavior of this salt in water was examined using the CPCM and Onsager models. In both the gas phase and water solution the perindopril erbumine will exist in prevailing triclinic form.

Substances (4)

Related products
Procduct Name CAS Molecular Formula Supplier Price
tert-Butylamine 75-64-9 C4H11N 482 suppliers $8.32-$2850.00
Perindopril erbumine 107133-36-8 C23H43N3O5 427 suppliers $7.00-$2000.00
Perindopril 82834-16-0 C19H32N2O5 188 suppliers $35.00-$720.00
PERINDOPRIL-D4 T-BUTYLAMINE SALT 1356929-59-3 C23H43N3O5 13 suppliers $150.00-$1190.00

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