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Crystal structure of the inclusion complex 25-benzoylmethoxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiacalix[4]arene–tetraethylammonium chloride (1/1)
The asymmetric unit of the title compound, C(48)H(54)O(5)S(4)·N(C(2)H(5))(4) (+)·Cl(−), contains two tetra-tert-butyl-[(benzoyl)methoxy]-trihydroxy-tetrathiacalix[4]arene molecules, two tetraethylammonium cations and two chloride anions. The two calixarene molecules in the asymmetric unit ea...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2015
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4645050/ https://www.ncbi.nlm.nih.gov/pubmed/26594550 http://dx.doi.org/10.1107/S2056989015018617 |
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author | Akkurt, Mehmet Jasinski, Jerry P. Mohamed, Shaaban K. Omran, Omran A. Albayati, Mustafa R. |
author_facet | Akkurt, Mehmet Jasinski, Jerry P. Mohamed, Shaaban K. Omran, Omran A. Albayati, Mustafa R. |
author_sort | Akkurt, Mehmet |
collection | PubMed |
description | The asymmetric unit of the title compound, C(48)H(54)O(5)S(4)·N(C(2)H(5))(4) (+)·Cl(−), contains two tetra-tert-butyl-[(benzoyl)methoxy]-trihydroxy-tetrathiacalix[4]arene molecules, two tetraethylammonium cations and two chloride anions. The two calixarene molecules in the asymmetric unit each display a cone conformation. There are no significant differences between the two independent molecules. The guest species do not sit within the calixarene ‘buckets’. In the crystal, extensive O—H⋯O, O—H⋯S and O—H⋯Cl hydrogen bonds and weak C—H⋯O, C—H⋯S and C—H⋯Cl interactions link the thiacalixarene molecules, tetraethylammonium cations and chloride anions, forming a three-dimensional network encompassing channels running parallel to the a-axis direction. The structure contains a solvent-accessible void of 76 (3) Å(3), but no solvent molecule could reasonably be located. The crystal studied was an inversion twin with a 0.57 (8):0.43 (8) domain ratio. |
format | Online Article Text |
id | pubmed-4645050 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2015 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-46450502015-11-20 Crystal structure of the inclusion complex 25-benzoylmethoxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiacalix[4]arene–tetraethylammonium chloride (1/1) Akkurt, Mehmet Jasinski, Jerry P. Mohamed, Shaaban K. Omran, Omran A. Albayati, Mustafa R. Acta Crystallogr E Crystallogr Commun Data Reports The asymmetric unit of the title compound, C(48)H(54)O(5)S(4)·N(C(2)H(5))(4) (+)·Cl(−), contains two tetra-tert-butyl-[(benzoyl)methoxy]-trihydroxy-tetrathiacalix[4]arene molecules, two tetraethylammonium cations and two chloride anions. The two calixarene molecules in the asymmetric unit each display a cone conformation. There are no significant differences between the two independent molecules. The guest species do not sit within the calixarene ‘buckets’. In the crystal, extensive O—H⋯O, O—H⋯S and O—H⋯Cl hydrogen bonds and weak C—H⋯O, C—H⋯S and C—H⋯Cl interactions link the thiacalixarene molecules, tetraethylammonium cations and chloride anions, forming a three-dimensional network encompassing channels running parallel to the a-axis direction. The structure contains a solvent-accessible void of 76 (3) Å(3), but no solvent molecule could reasonably be located. The crystal studied was an inversion twin with a 0.57 (8):0.43 (8) domain ratio. International Union of Crystallography 2015-10-10 /pmc/articles/PMC4645050/ /pubmed/26594550 http://dx.doi.org/10.1107/S2056989015018617 Text en © Akkurt et al. 2015 http://creativecommons.org/licenses/by/2.0/uk/ This is an open-access article distributed under the terms of the Creative Commons Attribution Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Data Reports Akkurt, Mehmet Jasinski, Jerry P. Mohamed, Shaaban K. Omran, Omran A. Albayati, Mustafa R. Crystal structure of the inclusion complex 25-benzoylmethoxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiacalix[4]arene–tetraethylammonium chloride (1/1) |
title | Crystal structure of the inclusion complex 25-benzoylmethoxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiacalix[4]arene–tetraethylammonium chloride (1/1) |
title_full | Crystal structure of the inclusion complex 25-benzoylmethoxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiacalix[4]arene–tetraethylammonium chloride (1/1) |
title_fullStr | Crystal structure of the inclusion complex 25-benzoylmethoxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiacalix[4]arene–tetraethylammonium chloride (1/1) |
title_full_unstemmed | Crystal structure of the inclusion complex 25-benzoylmethoxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiacalix[4]arene–tetraethylammonium chloride (1/1) |
title_short | Crystal structure of the inclusion complex 25-benzoylmethoxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiacalix[4]arene–tetraethylammonium chloride (1/1) |
title_sort | crystal structure of the inclusion complex 25-benzoylmethoxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiacalix[4]arene–tetraethylammonium chloride (1/1) |
topic | Data Reports |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4645050/ https://www.ncbi.nlm.nih.gov/pubmed/26594550 http://dx.doi.org/10.1107/S2056989015018617 |
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