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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Formato: | Articulo |
Lenguaje: | Inglés |
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2015
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Acceso en línea: | http://sedici.unlp.edu.ar/handle/10915/86387 |
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I19-R120-10915-86387 |
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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 |
_version_ |
1764820489634578435 |