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X‑ray Molecular Structures of 23 N1-4-Nitrophenyl, 2,4- Dinitrophenyl, and 2,4,6-Trinitrophenyl-2-pyrazolines

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dc.contributor.authorTorralba, María del Carmen
dc.contributor.authorNieto Gómez, Carla Isabel
dc.contributor.authorClaramunt Vallespí, Rosa María
dc.contributor.authorElguero, José
dc.date.accessioned2024-08-28T11:28:42Z
dc.date.available2024-08-28T11:28:42Z
dc.date.issued2023-01-03
dc.descriptionThe registered version of this article, first published in “Crystal Growth and Design, 23(2), 1145-1161", is available online at the publisher's website: American Chemical Society, https://doi.org/10.1021/ACS.CGD.2C01271
dc.descriptionLa versión registrada de este artículo, publicado por primera vez en “Crystal Growth and Design, 23(2), 1145-1161", está disponible en línea en el sitio web del editor: American Chemical Society, https://doi.org/10.1021/ACS.CGD.2C01271
dc.description.abstractHerein, we present a complete crystallographic study of three series of N1-aryl substituted-2-pyrazolines, the aryl group being 4-nitrophenyl (series1), 2,4-dinitrophenyl (series2), and 2,4,6-trinitrophenyl (series3). The structural features, bond distances and angles as well as torsions for each single compound will be described and comparatively discussed with data for related heterocycles found in the Cambridge Structural Database (2020.2.0). A deeper look at the data has been achieved to know the influence of the substituents on the molecular structures. In the crystals of compounds with stereogenic centers at positions 4 and 5, the presence of both enantiomers has been encountered in 12 cases out of 14 that include a literature result. Finally, molecular packings in all series have been analyzed reaching the conclusion that they follow several patterns depending on the existence or not, and the type of intermolecular interactions. A general pattern has been observed which implies a certain tendency of the molecules to arrange into chains, whose additional contacts could extend the dimensionality of the networken
dc.description.versionversión publicada
dc.identifier.citationTorralba, M. C., Nieto, C. I., Claramunt, R. M., & Elguero, J. (2023). X-ray Molecular Structures of 23 N1-4-Nitrophenyl, 2,4-Dinitrophenyl, and 2,4,6-Trinitrophenyl-2-pyrazolines. Crystal Growth and Design, 23(2), 1145-1161. https://doi.org/10.1021/ACS.CGD.2C01271
dc.identifier.doihttps://doi.org/10.1021/acs.cgd.2c01271
dc.identifier.issn1528-7505
dc.identifier.urihttps://hdl.handle.net/20.500.14468/23573
dc.journal.issue2
dc.journal.titleCrystal Growth and Design
dc.journal.volume23
dc.language.isoen
dc.page.final1161
dc.page.initial1145
dc.publisherAmerican Chemical Society
dc.relation.centerFacultades y escuelas::Facultad de Ciencias
dc.relation.departmentQuímica Orgánica y Bio-Orgánica
dc.rightsinfo:eu-repo/semantics/openAccess
dc.rights.urihttps://creativecommons.org/licenses/by-nc/4.0/deed.es
dc.subject23 Química::2306 Química orgánica
dc.titleX‑ray Molecular Structures of 23 N1-4-Nitrophenyl, 2,4- Dinitrophenyl, and 2,4,6-Trinitrophenyl-2-pyrazolinesen
dc.typeartículoes
dc.typejournal articleen
dspace.entity.typePublication
relation.isAuthorOfPublicationc6f94a2a-9f54-48f9-a6f1-3115b17b098d
relation.isAuthorOfPublication.latestForDiscoveryc6f94a2a-9f54-48f9-a6f1-3115b17b098d
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