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dc.contributor.author
Saeed, Aamer
dc.contributor.author
Bolte, Michael
dc.contributor.author
Erben, Mauricio Federico
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dc.contributor.author
Pérez, Hiram
dc.date.available
2018-06-12T17:57:11Z
dc.date.issued
2015-08
dc.identifier.citation
Saeed, Aamer; Bolte, Michael; Erben, Mauricio Federico; Pérez, Hiram; Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis; Royal Society of Chemistry; CrystEngComm; 17; 39; 8-2015; 7551-7563
dc.identifier.issn
1466-8033
dc.identifier.uri
http://hdl.handle.net/11336/48369
dc.description.abstract
The conformationally congested species 1-(adamantane-1-carbonyl)-3-(2,4,6-trimethylphenyl)thiourea has been prepared and fully characterized by elemental analyses, FTIR, 1H NMR, 13C NMR and mass spectrometry. Its crystal structure was determined by single-crystal X-ray diffraction. The dihedral angle between the plane of the 2,4,6-trimethylphenyl group and the plane of the thiourea fragment was optimized by theoretical calculations applying the B3LYP/6-311++G(d,p) level for the purpose of investigating the conformational effects on the stabilization of the crystal packing. A detailed analysis of the intermolecular interactions in a series of six closely related phenylthiourea species bearing the 1-(adamantane-1-carbonyl) group has been performed based on the Hirshfeld surfaces and their associated two-dimensional fingerprint plots. The relative contributions of the main intermolecular contacts as well as the enrichment ratios derived from the Hirshfeld surface analysis establish the 1-acyl thiourea synthon to be a widespread contributor.
dc.format
application/pdf
dc.language.iso
eng
dc.publisher
Royal Society of Chemistry
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dc.rights
info:eu-repo/semantics/openAccess
dc.rights.uri
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
dc.subject
X-Ray
dc.subject
Hirshfeld Surface Analysis
dc.subject
Thiourea
dc.subject.classification
Otras Ciencias Químicas
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dc.subject.classification
Ciencias Químicas
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dc.subject.classification
CIENCIAS NATURALES Y EXACTAS
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dc.title
Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis
dc.type
info:eu-repo/semantics/article
dc.type
info:ar-repo/semantics/artículo
dc.type
info:eu-repo/semantics/publishedVersion
dc.date.updated
2018-06-12T13:29:09Z
dc.journal.volume
17
dc.journal.number
39
dc.journal.pagination
7551-7563
dc.journal.pais
Reino Unido
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dc.journal.ciudad
Cambridge
dc.description.fil
Fil: Saeed, Aamer. Quaid-I-Azam University; Pakistán
dc.description.fil
Fil: Bolte, Michael. Goethe Universitat Frankfurt; Alemania
dc.description.fil
Fil: Erben, Mauricio Federico. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - La Plata. Centro de Química Inorgánica "Dr. Pedro J. Aymonino". Universidad Nacional de La Plata. Facultad de Ciencias Exactas. Centro de Química Inorgánica "Dr. Pedro J. Aymonino"; Argentina
dc.description.fil
Fil: Pérez, Hiram. Universidad de La Habana; Cuba
dc.journal.title
CrystEngComm
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dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/doi/http://dx.doi.org/10.1039/C5CE01373A
dc.relation.alternativeid
info:eu-repo/semantics/altIdentifier/url/http://pubs.rsc.org/en/Content/ArticleLanding/2015/CE/C5CE01373A
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