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5,11,17,23,29,35-Hexa-tert-butyl-37,38,39,40,41,42-hexakis(ethoxycarbonylmethoxy)calix[6]arene acetonitrile disolvate
In the title compound, C(90)H(120)O(18)·2CH(3)CN, the calix[6]arene has a 1,2,3-alternate conformation and possesses inversion symmetry. It crystallizes as an acetonitrile disolvate, with a half-molecule of calix[6]arene and one molecule of solvent in the asymmetric unit. In the crystal, the two s...
Autores principales: | , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2012
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3344542/ https://www.ncbi.nlm.nih.gov/pubmed/22590304 http://dx.doi.org/10.1107/S1600536812015735 |
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author | Pojarová, Michaela Dušek, Michal Budka, Jan Císařová, Ivana Makrlík, Emanuel |
author_facet | Pojarová, Michaela Dušek, Michal Budka, Jan Císařová, Ivana Makrlík, Emanuel |
author_sort | Pojarová, Michaela |
collection | PubMed |
description | In the title compound, C(90)H(120)O(18)·2CH(3)CN, the calix[6]arene has a 1,2,3-alternate conformation and possesses inversion symmetry. It crystallizes as an acetonitrile disolvate, with a half-molecule of calix[6]arene and one molecule of solvent in the asymmetric unit. In the crystal, the two solvent molecules are enclosed in voids between the calix[6]arene molecules. They form weak C—H⋯O hydrogen bonds involving an O atom of the lower rim substituent. The cavity of the calix[6]arene itself is enclosed by two opposite phenol rings, which are turned into the cavity due to the presence of a C—H⋯π interaction. The calix[6]arene molecule exhibits disorder of one substituent on its lower rim [occupancy ratio 0.897 (3):0.103 (3)]. |
format | Online Article Text |
id | pubmed-3344542 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2012 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-33445422012-05-15 5,11,17,23,29,35-Hexa-tert-butyl-37,38,39,40,41,42-hexakis(ethoxycarbonylmethoxy)calix[6]arene acetonitrile disolvate Pojarová, Michaela Dušek, Michal Budka, Jan Císařová, Ivana Makrlík, Emanuel Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(90)H(120)O(18)·2CH(3)CN, the calix[6]arene has a 1,2,3-alternate conformation and possesses inversion symmetry. It crystallizes as an acetonitrile disolvate, with a half-molecule of calix[6]arene and one molecule of solvent in the asymmetric unit. In the crystal, the two solvent molecules are enclosed in voids between the calix[6]arene molecules. They form weak C—H⋯O hydrogen bonds involving an O atom of the lower rim substituent. The cavity of the calix[6]arene itself is enclosed by two opposite phenol rings, which are turned into the cavity due to the presence of a C—H⋯π interaction. The calix[6]arene molecule exhibits disorder of one substituent on its lower rim [occupancy ratio 0.897 (3):0.103 (3)]. International Union of Crystallography 2012-04-18 /pmc/articles/PMC3344542/ /pubmed/22590304 http://dx.doi.org/10.1107/S1600536812015735 Text en © Pojarová et al. 2012 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 | Organic Papers Pojarová, Michaela Dušek, Michal Budka, Jan Císařová, Ivana Makrlík, Emanuel 5,11,17,23,29,35-Hexa-tert-butyl-37,38,39,40,41,42-hexakis(ethoxycarbonylmethoxy)calix[6]arene acetonitrile disolvate |
title | 5,11,17,23,29,35-Hexa-tert-butyl-37,38,39,40,41,42-hexakis(ethoxycarbonylmethoxy)calix[6]arene acetonitrile disolvate |
title_full | 5,11,17,23,29,35-Hexa-tert-butyl-37,38,39,40,41,42-hexakis(ethoxycarbonylmethoxy)calix[6]arene acetonitrile disolvate |
title_fullStr | 5,11,17,23,29,35-Hexa-tert-butyl-37,38,39,40,41,42-hexakis(ethoxycarbonylmethoxy)calix[6]arene acetonitrile disolvate |
title_full_unstemmed | 5,11,17,23,29,35-Hexa-tert-butyl-37,38,39,40,41,42-hexakis(ethoxycarbonylmethoxy)calix[6]arene acetonitrile disolvate |
title_short | 5,11,17,23,29,35-Hexa-tert-butyl-37,38,39,40,41,42-hexakis(ethoxycarbonylmethoxy)calix[6]arene acetonitrile disolvate |
title_sort | 5,11,17,23,29,35-hexa-tert-butyl-37,38,39,40,41,42-hexakis(ethoxycarbonylmethoxy)calix[6]arene acetonitrile disolvate |
topic | Organic Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3344542/ https://www.ncbi.nlm.nih.gov/pubmed/22590304 http://dx.doi.org/10.1107/S1600536812015735 |
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