Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis

The conformationally congested species 1-(adamantane-1-carbonyl)-3-(2,4,6-trimethylphenyl)thiourea has been prepared and fully characterized by elemental analyses, FTIR, <SUP>1</SUP>H NMR, <SUP>13</SUP>C NMR and mass spectrometry. Its crystal structure was determined by singl...

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Detalles Bibliográficos
Autores principales: Saeed, Aamer, Bolte, Michael, Erben, Mauricio Federico, Pérez, Hiram
Formato: Articulo
Lenguaje:Inglés
Publicado: 2015
Materias:
Ciencias Exactas
Thioureas
Crystal structure
Thiourea derivatives
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/86387
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-86387
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Ciencias Exactas
Thioureas
Crystal structure
Thiourea derivatives
spellingShingle Ciencias Exactas
Thioureas
Crystal structure
Thiourea derivatives
Saeed, Aamer
Bolte, Michael
Erben, Mauricio Federico
Pérez, Hiram
Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis
topic_facet Ciencias Exactas
Thioureas
Crystal structure
Thiourea derivatives
description The conformationally congested species 1-(adamantane-1-carbonyl)-3-(2,4,6-trimethylphenyl)thiourea has been prepared and fully characterized by elemental analyses, FTIR, <SUP>1</SUP>H NMR, <SUP>13</SUP>C 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.
format Articulo
Articulo
author Saeed, Aamer
Bolte, Michael
Erben, Mauricio Federico
Pérez, Hiram
author_facet Saeed, Aamer
Bolte, Michael
Erben, Mauricio Federico
Pérez, Hiram
author_sort Saeed, Aamer
title Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis
title_short Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis
title_full Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis
title_fullStr Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis
title_full_unstemmed Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis
title_sort intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with hirshfeld surface analysis
publishDate 2015
url http://sedici.unlp.edu.ar/handle/10915/86387
work_keys_str_mv AT saeedaamer intermolecularinteractionsincrystalline1adamantane1carbonyl3substitutedthioureaswithhirshfeldsurfaceanalysis
AT boltemichael intermolecularinteractionsincrystalline1adamantane1carbonyl3substitutedthioureaswithhirshfeldsurfaceanalysis
AT erbenmauriciofederico intermolecularinteractionsincrystalline1adamantane1carbonyl3substitutedthioureaswithhirshfeldsurfaceanalysis
AT perezhiram intermolecularinteractionsincrystalline1adamantane1carbonyl3substitutedthioureaswithhirshfeldsurfaceanalysis
bdutipo_str Repositorios
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