Crystal Structure Determination of Mebendazole Form A Using High-Resolution Synchrotron X-Ray Powder Diffraction Data

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dc.contributor.authorFerreira, Fabio Furlan
dc.contributor.authorAntoni, Selma Gutierrez [UNESP]
dc.contributor.authorPires Rosa, Paulo Cesar
dc.contributor.authorPaiva-Santos, Carlos de Oliveira [UNESP]
dc.contributor.institutionLab Nacl Luz Sincrotron
dc.contributor.institutionUniversidade Estadual Paulista (Unesp)
dc.contributor.institutionUniversidade Estadual de Campinas (UNICAMP)
dc.date.accessioned2014-05-20T14:18:25Z
dc.date.available2014-05-20T14:18:25Z
dc.date.issued2010-04-01
dc.description.abstractThe crystal structure determination of mebendazole form A, an anthelmintic drug, was performed for the first time by applying the DASH software program to synchrotron X-ray powder diffraction data, and supported by a satisfying Rietveld fit. This polymorph of mebendazole crystallizes in a triclinic (P (1) over bar) space group, with unit-cell parameters a = 5.5044(2)angstrom, b = 11.2872(2)angstrom, c = 12.5276(5)angstrom, a= 66.694(2)degrees, beta = 82.959(2)degrees, gamma = 78.443(2)degrees, V = 699.52(5)angstrom(3), Z = 2, M = 295.293 g mol(-1), rho(calc) = 1.4021 g cm(-3), and rho(meas) = 1.3935(66) g cm(-3), which were obtained by means of the unit-cell formula weight and a picnometric measurement, respectively. The goodness-of-fit and R-factors were, respectively: chi(2) = 1.746, R(F)(2) = 1.69%, R(wp) = 5.72%, and R(p) = 4.37%. A weak nonclassical hydrogen bond involving the atoms N(3)-H(23)center dot center dot center dot O(11) may be responsible for the greater stability of the polymorphic form A of mebendazole due to the strongest electronegativity of nitrogen. (C) 2009 Wiley-Liss, Inc. and the American Pharmacists Association J Pharm Sci 99:1734-1744, 2010en
dc.description.affiliationLab Nacl Luz Sincrotron, BR-13083970 Campinas, SP, Brazil
dc.description.affiliationUniv Estadual Paulista, Inst Quim, Depto Fisicoquim, BR-14801970 Araraquara, SP, Brazil
dc.description.affiliationUniv Estadual Campinas, Inst Quim, Depto Quim Analit, BR-13084862 Campinas, SP, Brazil
dc.description.affiliationUnespUniv Estadual Paulista, Inst Quim, Depto Fisicoquim, BR-14801970 Araraquara, SP, Brazil
dc.description.sponsorshipFundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)
dc.description.sponsorshipCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)
dc.format.extent1734-1744
dc.identifierhttp://dx.doi.org/10.1002/jps.21902
dc.identifier.citationJournal of Pharmaceutical Sciences. Hoboken: John Wiley & Sons Inc, v. 99, n. 4, p. 1734-1744, 2010.
dc.identifier.doi10.1002/jps.21902
dc.identifier.issn0022-3549
dc.identifier.urihttp://hdl.handle.net/11449/25544
dc.identifier.wosWOS:000276226300008
dc.language.isoeng
dc.publisherJohn Wiley & Sons Inc
dc.relation.ispartofJournal of Pharmaceutical Sciences
dc.relation.ispartofjcr3.075
dc.relation.ispartofsjr0,984
dc.rights.accessRightsAcesso restrito
dc.sourceWeb of Science
dc.subjectX-ray powder diffractometryen
dc.subjectcrystal structureen
dc.subjectpolymorphismen
dc.subjectcrystallographyen
dc.subjectab initio calculationsen
dc.subjectquantitative phase analysisen
dc.subjectsynchrotronen
dc.subjectmebendazoleen
dc.subjectpolymorph Aen
dc.subjectanthelmintic drugen
dc.titleCrystal Structure Determination of Mebendazole Form A Using High-Resolution Synchrotron X-Ray Powder Diffraction Dataen
dc.typeArtigo
dcterms.licensehttp://olabout.wiley.com/WileyCDA/Section/id-406071.html
dcterms.rightsHolderJohn Wiley & Sons Inc
unesp.campusUniversidade Estadual Paulista (Unesp), Instituto de Química, Araraquarapt

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