| dc.creator | Saeed, Aamer | |
| dc.creator | Bolte, Michael | |
| dc.creator | Erben, Mauricio Federico | |
| dc.creator | Pérez, Hiram | |
| dc.date | 2015 | |
| dc.date | 2019-11-29T16:45:02Z | |
| dc.date.accessioned | 2023-07-14T17:30:56Z | |
| dc.date.available | 2023-07-14T17:30:56Z | |
| dc.identifier | http://sedici.unlp.edu.ar/handle/10915/86387 | |
| dc.identifier | issn:1466-8033 | |
| dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/7427776 | |
| dc.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. | |
| dc.description | Facultad de Ciencias Exactas | |
| dc.description | Centro de Química Inorgánica | |
| dc.format | application/pdf | |
| dc.format | 7551-7563 | |
| dc.language | en | |
| dc.rights | http://creativecommons.org/licenses/by/3.0/ | |
| dc.rights | Creative Commons Attribution 3.0 Unported (CC BY 3.0) | |
| dc.subject | Ciencias Exactas | |
| dc.subject | Thioureas | |
| dc.subject | Crystal structure | |
| dc.subject | Thiourea derivatives | |
| dc.title | Intermolecular interactions in crystalline 1-(adamantane-1-carbonyl)-3-substituted thioureas with Hirshfeld surface analysis | |
| dc.type | Articulo | |
| dc.type | Articulo | |
