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dc.contributor.authorRobert, Benoit
dc.contributor.authorPerrin, Marc-Antoine
dc.contributor.authorBarrio Casado, María del
dc.contributor.authorTamarit Mur, José Luis
dc.contributor.authorCoquerel, Gerard
dc.contributor.authorCéolin, René
dc.contributor.authorRietveld, Ivo B.
dc.contributor.otherUniversitat Politècnica de Catalunya. Departament de Física
dc.date.accessioned2017-04-21T11:33:16Z
dc.date.available2017-04-21T11:33:16Z
dc.date.issued2016-01
dc.identifier.citationRobert, B., Perrin, M., Del Barrio, M., Tamarit, J. Ll., Coquerel, G., Céolin, R., Rietveld, I. Crystal structures and phase relationships of 2 polymorphs of 1,4-Diazabicyclo[3.2.2]nonane-4-Carboxylic Acid 4-Bromophenyl Ester Fumarate, A selective a-7 nicotinic receptor partial agonist. "Journal of pharmaceutical sciences", Gener 2016, vol. 105, núm. 1, p. 64-70.
dc.identifier.issn0022-3549
dc.identifier.urihttp://hdl.handle.net/2117/103613
dc.description.abstractTwo polymorphs of the 1:1 fumarate salt of 1,4-diazabicyclo[3.2.2]nonane-4-carboxylic acid 4-bromophenyl ester, developed for the treatment of cognitive symptoms of schizophrenia and Alzheimer disease, have been characterized. The 2 crystal structures have been solved, and their phase relationships have been established. The space group of form I is P21/c with a unit-cell volume of 1811.6 (5) Å3 with Z = 4. The crystals of form I were 2-component nonmerohedral twins. The space group of form II is P21/n with a unit-cell volume of 1818.6 (3) Å3 with Z = 4. Relative stabilities have been inferred from experimental and topological P-T diagrams exhibiting an overall enantiotropic relationship between forms I and II although the solid–solid transition has never been observed. The slope of the I-II equilibrium in the P-T diagram is negative, form II is the stable phase below the solid–solid transition temperature of 371 K, and form I exhibits a stable melting equilibrium. The I-II transition temperature has been obtained from the intersection of the sublimation curves of the 2 solid forms.
dc.format.extent7 p.
dc.language.isoeng
dc.rightsAttribution-NonCommercial-NoDerivs 3.0 Spain
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/3.0/es/
dc.subjectÀrees temàtiques de la UPC::Física::Física de l'estat sòlid
dc.subject.lcshCrystals
dc.subject.lcshThermodynamics
dc.subject.otherpolymorphism
dc.subject.otherthermodynamics
dc.subject.otherphysical stability
dc.subject.othersolid state
dc.subject.otherphase transition
dc.subject.othertopological phase diagram
dc.subject.otherClapeyron equation
dc.subject.othercrystal structure
dc.subject.otherhigh pressure
dc.subject.otherthermal analysis
dc.titleCrystal structures and phase relationships of 2 polymorphs of 1,4-Diazabicyclo[3.2.2]nonane-4-Carboxylic Acid 4-Bromophenyl Ester Fumarate, A selective a-7 nicotinic receptor partial agonist
dc.typeArticle
dc.subject.lemacTermodinàmica
dc.subject.lemacCristalls
dc.contributor.groupUniversitat Politècnica de Catalunya. GCM - Grup de Caracterització de Materials
dc.identifier.doi10.1016/j.xphs.2015.10.015
dc.relation.publisherversionhttp://jpharmsci.org/article/S0022-3549(15)00016-7/abstract
dc.rights.accessOpen Access
drac.iddocument19770028
dc.description.versionPostprint (author's final draft)
upcommons.citation.authorRobert, B., Perrin, M., Del Barrio, M., Tamarit, J. Ll., Coquerel, G., Céolin, R., Rietveld, I.
upcommons.citation.publishedtrue
upcommons.citation.publicationNameJournal of pharmaceutical sciences
upcommons.citation.volume105
upcommons.citation.number1
upcommons.citation.startingPage64
upcommons.citation.endingPage70
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