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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...

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Autores principales: Pojarová, Michaela, Dušek, Michal, Budka, Jan, Císařová, Ivana, Makrlík, Emanuel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
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)].
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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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