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dc.contributor.authorNicolai, Beatrice
dc.contributor.authorItie, Jean-Paul
dc.contributor.authorBarrio Casado, María del
dc.contributor.authorTamarit Mur, José Luis
dc.contributor.authorRietveld, Ivo B.
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física
dc.date.accessioned2015-11-18T11:24:46Z
dc.date.available2016-08-22T00:30:28Z
dc.date.issued2015-01-01
dc.identifier.citationNicolai, B., Itie, J., Del Barrio, M., Tamarit, J. Ll., Rietveld, I. Thermodynamics by synchrotron X-ray diffraction: phase relationships and crystal structure of L-tyrosine ethyl ester form III. "Crystengcomm", 01 Gener 2015, vol. 17, núm. 21, p. 3974-3984.
dc.identifier.issn1466-8033
dc.identifier.urihttp://hdl.handle.net/2117/79399
dc.description.abstractIn the case of small organic molecules, phase behaviour, which is important for pharmaceutical applications, is often only studied as a function of temperature. However, for a full thermodynamic description, not only the temperature but also the pressure should be taken into account, because pressure and temperature are the two characteristic variables for the Gibbs energy. The commercial form of L-tyrosine ethyl ester has been studied by synchrotron X-ray diffraction while subjected to different pressures and temperatures. At room temperature, it turns into a new previously unknown form around 0.45 GPa. The structure has been solved with an orthorhombic unit cell, space group P2(1)2(1)2(1), with parameters a = 12.655(4)angstrom, b = 16.057(4)angstrom, c = 5.2046(12)angstrom, and V = 1057.6(5)angstrom(3) at T = 323 K and P = 0.58 GPa. The enthalpy of the transition from the commercial form to the new form could be estimated from the slope of the transition obtained from the synchrotron diffraction data. In addition, the topological pressure-temperature phase diagram has been constructed involving the two solid phases, the liquid and the vapour phase. The solid phases are enantiotropic under low pressure, but the system becomes monotropic at high pressure with the new solid phase being the only stable one.
dc.format.extent11 p.
dc.language.isoeng
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Física::Termodinàmica
dc.subjectÀrees temàtiques de la UPC::Física::Electromagnetisme::Raigs X
dc.subjectÀrees temàtiques de la UPC::Ciències de la salut::Medicina::Farmacologia
dc.subject.lcshX-rays - Diffraction
dc.subject.lcshCalorimetry
dc.subject.otherTopological pressure-temperature
dc.subject.otherState diagram
dc.subject.othermonotropic behavior
dc.subject.otherDichotomy method
dc.subject.otherPolymorphism
dc.subject.otherDimorphism
dc.subject.otherPhenomenology
dc.subject.otherParacetamol
dc.subject.otherPatterns
dc.titleThermodynamics by synchrotron X-ray diffraction: phase relationships and crystal structure of L-tyrosine ethyl ester form III
dc.typeArticle
dc.subject.lemacRaigs X--Difracció
dc.subject.lemacCalorimetria
dc.contributor.groupUniversitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials
dc.identifier.doi10.1039/c5ce00284b
dc.rights.accessOpen Access
drac.iddocument16387261
dc.description.versionPostprint (author's final draft)
upcommons.citation.authorNicolai, B.; Itie, J.; Del Barrio, M.; Tamarit, J. Ll.; Rietveld, I.
upcommons.citation.publishedtrue
upcommons.citation.publicationNameCrystengcomm
upcommons.citation.volume17
upcommons.citation.number21
upcommons.citation.startingPage3974
upcommons.citation.endingPage3984


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