Structure solution of Ibuprofen from powder diffraction data by the application of a genetic algorithm combined with prior conformational analysis

Shankland, Kenneth; David, William I. F.; Csoka, Tibor; McBride, L.E.

doi:10.1016/s0378-5173(98)00009-x

Cited by 64 publications

(27 citation statements)

References 11 publications

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“…Structural properties of IBP enantiomers and racemate have been widely characterized, by different experimental techniques and simulation [3][4][5][6][7][8][9][10][11]. In particular, it was observed that in crystal lattices of both (S)-and (R, S)-IBP two molecules are arranged to form a cyclic dimer through hydrogen bonds between their carboxylic groups COOH.…”

Section: Introductionmentioning

confidence: 99%

Effect of the chiral discrimination on the vibrational properties of (R)-, (S)- and (R,S)-ibuprofen/methyl-β-cyclodextrin inclusion complexes

Crupi¹,

Guella²,

Majolino³

et al. 2011

Philosophical Magazine

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Effect of the chiral discrimination on the vibrational properties of (R)-, (S)-and (R, S)-ibuprofen/methyl- Effect of the chiral discrimination on the vibrational properties of (R)-, (S)-and (R, S)-ibuprofen/methyl-β β β β-cyclodextrin inclusion complexes AbstractThe effects of chiral discrimination of ibuprofen (IBP) on the complexation process with methyl-β-cyclodextrin (Me-β-CD) have been investigated, in solid phase, by FTIR-ATR spectroscopy and numerical simulation. The inclusion mechanism has been discussed by the temperature-dependent analysis of the vibrational spectra, in the C=O stretching region, of complexes formed by Me-β-CD with the two enantiomeric and the racemic forms of IBP. It turned out to be enthalpy-driven, with IBP enantiomers giving rise to more stable inclusion complexes with respect to the racemate.

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Section: Introductionmentioning

confidence: 99%

Effect of the chiral discrimination on the vibrational properties of (R)-, (S)- and (R,S)-ibuprofen/methyl-β-cyclodextrin inclusion complexes

Crupi¹,

Guella²,

Majolino³

et al. 2011

Philosophical Magazine

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“…We note that an application of a PGA in structure solution of the previously known crystal structure of ibuprofen from powder diffraction data has been reported previously, 21 although only one method of interpopulation communication was considered, and this method was itself completely different from the communication routines considered here. Furthermore, no systematic studies to compare the PGA to the corresponding single-population GA were reported.…”

Section: General Aspectsmentioning

confidence: 91%

Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction data

2003

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Previously, the genetic algorithm (GA) approach for direct-space crystal structure solution from powder diffraction data has been applied successfully in the structure determination of a range of organic molecular materials. In this article, we present a further development of our approach, namely a multipopulation parallel GA (PGA), which is shown to give rise to increased speed, efficiency, and reliability of structure solution calculations, as well as providing new opportunities for further optimizing our GA methodology. The multipopulation PGA is based on the independent evolution of different subpopulations, with occasional interaction (e.g., transfer of structures) allowed to occur between the different subpopulations. Different strategies for carrying out this interpopulation communication are considered in this article, and comparisons are made to the conventional single-population GA. The increased power offered by the PGA approach creates the opportunity for structure determination of molecular crystals of increasing complexity.

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“…The X-Cell method can identify the correct indexing solution under the presence of impurity peaks. According to the value of the relative figure of merit, density, and distribution of the space group, the appropriate cell parameters were screened for the next stage called intensity extraction [18]. This procedure can be performed using Pawley [19] refinement from the powder refinement tool to fit an experimental powder pattern of an unknown crystal structure.…”

Section: Powder Indexingmentioning

confidence: 99%

Crystal structure determination of three polycyclic compounds and comparative Rietveld refinement between MS and GSAS programs

Tang

Pan

et al. 2013

Chin. Sci. Bull.

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The crystal structures of normethisterone, gestonoronacetat, and griseofulvin were directly determined from the X-ray powder diffraction (XRPD) using the direct space approach by means of material studio (MS), the Rietveld refinement (RR), based on MS and generalized structural analysis system (GSAS) programs, was examined to practice and expand the Rietveld (whole-profile) technique in the pharmaceutical field. The RR converges to R wp =8.85%, 10.56%, and 5.92% for normethisterone (6.88%), gestonoronacetat (9.58%), and griseofulvin (5.24%), respectively. The crystallographic data obtained from the powder diffraction data were compared with the single-crystal X-ray diffraction (SXRD) data. The results showed that the maximum relative errors of lengths a, b, and c and volume were respectively 0.18%, 0.18%, 0.22%, and 0.39% between SXRD and XRPD. Thus, MS and GSAS programs were useful to powder diffractionists in determining the crystal structure of organic polycyclic molecules.normethisterone, gestonoronacetat, griseofulvin, X-ray powder diffraction, single-crystal X-ray diffraction, Rietveld refinement Citation:Wu X Q, Tang P X, Pan Q Q, et al. Crystal structure determination of three polycyclic compounds and comparative Rietveld refinement between MS and GSAS programs.

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Structure solution of Ibuprofen from powder diffraction data by the application of a genetic algorithm combined with prior conformational analysis

Cited by 64 publications

References 11 publications

Effect of the chiral discrimination on the vibrational properties of (R)-, (S)- and (R,S)-ibuprofen/methyl-β-cyclodextrin inclusion complexes

Effect of the chiral discrimination on the vibrational properties of (R)-, (S)- and (R,S)-ibuprofen/methyl-β-cyclodextrin inclusion complexes

Development of a multipopulation parallel genetic algorithm for structure solution from powder diffraction data

Crystal structure determination of three polycyclic compounds and comparative Rietveld refinement between MS and GSAS programs

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