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dc.contributor.authorAsma, A.
dc.contributor.authorKalluraya, Balakrishna
dc.contributor.authorYathirajan, Hemmige S.
dc.contributor.authorRathore, Ravindranath S.
dc.contributor.authorGlidewell, Christopher
dc.identifier.citationAsma , A , Kalluraya , B , Yathirajan , H S , Rathore , R S & Glidewell , C 2018 , ' Four 1-aryl-1 H -pyrazole-3,4-dicarboxylate derivatives : synthesis, molecular conformation and hydrogen bonding ' , Acta Crystallographica Section E: Crystallographic Communications , vol. 74 , no. 12 , pp. 1783-1789 .
dc.identifier.otherPURE: 257273312
dc.identifier.otherPURE UUID: 0f80c8bd-710a-417c-97da-ab41fe8eea85
dc.identifier.otherScopus: 85058061263
dc.identifier.otherWOS: 000452195500018
dc.descriptionAsma acknowledges the UGC (India) for the award of a UGC-MANF-SRF Fellowship. HSY thanks the UGC (India) for the award of a UGC-BSR Faculty Fellowship.en
dc.description.abstractFour 1-aryl-1H-pyrazole-3,4-dicarboxylate derivatives, one acid, two esters and a dicarbohydrazide have been synthesized starting from 3-aryl sydnones, and structurally characterized. There is an intramolecular O - H⋯O hydrogen bond in 1-phenyl-1H-pyrazole-3,4-dicarboxylic acid, C11H8N2O4, (I), and the molecules are linked into a three-dimensional framework structure by a combination of O - H⋯O, O - H⋯N, C - H⋯O and C - H⋯π(arene) hydrogen bonds. In each of the two esters dimethyl 1-phenyl-1H-pyrazole-3,4-dicarboxylate, C13H12N2O4, (II), and dimethyl 1-(4-methylphenyl)-1H-pyrazole-3,4-dicarboxylate, C14H14N2O4, (III), C - H⋯O hydrogen bonds lead to the formation of cyclic centrosymmetric dimers: in (III), one of the methoxycarbonyl groups is disordered over two sets of atomic sites having occupancies 0.71 (2) and 0.29 (2). An intramolecular N - H⋯O hydrogen bond is present in the structure of 1-(4-methoxyphenyl)-1H-pyrazole-3,4-dicarbohydrazide, C12H14N6O3, (IV), and the molecules are linked into a three-dimensional framework structure by a combination of N - H⋯O, N - H⋯N, N - H⋯π(arene) and C - H⋯O hydrogen bonds. Comparisons are made with the structures of a number of related compounds.
dc.relation.ispartofActa Crystallographica Section E: Crystallographic Communicationsen
dc.rightsCopyright © 2018 The Authors. This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.en
dc.subject1,3-dipolar additionen
dc.subjectCrystal structureen
dc.subjectHydrogen bondingen
dc.subjectMolecular conformationen
dc.subjectSupramolecular assemblyen
dc.subjectQD Chemistryen
dc.subjectMaterials Science(all)en
dc.subjectCondensed Matter Physicsen
dc.titleFour 1-aryl-1H-pyrazole-3,4-dicarboxylate derivatives : synthesis, molecular conformation and hydrogen bondingen
dc.typeJournal articleen
dc.description.versionPublisher PDFen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.description.statusPeer revieweden

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