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5,11,17,23,29-Penta-tert-butyl-31,32,33,34,35-penta­propoxycalix[5]arene dichloro­methane hemisolvate

The title compound, tert-butyl­propoxycalix[5]arene, C(70)H(100)O(5)·0.5CH(2)Cl(2), crystallizes as a solvate with two mol­ecules of calix[5]arene in 1,2-alternate conformations and one mol­ecule of dichloro­methane in the asymmetric unit. One tert-butyl group in one of the mol­ecules and two in the...

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Autores principales: Pojarová, Michaela, Dušek, Michal, Budka, Jan, Císařová, Ivana, Makrlík, Emanuel
Formato: Texto
Lenguaje:English
Publicado: International Union of Crystallography 2011
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3051436/
https://www.ncbi.nlm.nih.gov/pubmed/21522987
http://dx.doi.org/10.1107/S1600536811000456
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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 The title compound, tert-butyl­propoxycalix[5]arene, C(70)H(100)O(5)·0.5CH(2)Cl(2), crystallizes as a solvate with two mol­ecules of calix[5]arene in 1,2-alternate conformations and one mol­ecule of dichloro­methane in the asymmetric unit. One tert-butyl group in one of the mol­ecules and two in the other are disordered over two positions with occupancy factors fixed at 0.5917:0.4083, 0.5901:0.4099 and 0.8535:0.1465, respectively, in the final refinement. The C atoms of a prop­oxy group in each of the mol­ecules are also disordered over two positions with occupancies of 0.7372:0.2628 and 0.5027:0.4973. The mol­ecules form intra­molecular hydrogen bonds between prop­oxy O atoms and an adjacent CH(2) group in a neighbouring prop­oxy chain. In the crystal, inter­molecular C—H⋯O and C—H⋯Cl inter­actions occur involving the dichloro­methane mol­ecule.
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spelling pubmed-30514362011-04-26 5,11,17,23,29-Penta-tert-butyl-31,32,33,34,35-penta­propoxycalix[5]arene dichloro­methane hemisolvate Pojarová, Michaela Dušek, Michal Budka, Jan Císařová, Ivana Makrlík, Emanuel Acta Crystallogr Sect E Struct Rep Online Organic Papers The title compound, tert-butyl­propoxycalix[5]arene, C(70)H(100)O(5)·0.5CH(2)Cl(2), crystallizes as a solvate with two mol­ecules of calix[5]arene in 1,2-alternate conformations and one mol­ecule of dichloro­methane in the asymmetric unit. One tert-butyl group in one of the mol­ecules and two in the other are disordered over two positions with occupancy factors fixed at 0.5917:0.4083, 0.5901:0.4099 and 0.8535:0.1465, respectively, in the final refinement. The C atoms of a prop­oxy group in each of the mol­ecules are also disordered over two positions with occupancies of 0.7372:0.2628 and 0.5027:0.4973. The mol­ecules form intra­molecular hydrogen bonds between prop­oxy O atoms and an adjacent CH(2) group in a neighbouring prop­oxy chain. In the crystal, inter­molecular C—H⋯O and C—H⋯Cl inter­actions occur involving the dichloro­methane mol­ecule. International Union of Crystallography 2011-01-08 /pmc/articles/PMC3051436/ /pubmed/21522987 http://dx.doi.org/10.1107/S1600536811000456 Text en © Pojarová et al. 2011 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-Penta-tert-butyl-31,32,33,34,35-penta­propoxycalix[5]arene dichloro­methane hemisolvate
title 5,11,17,23,29-Penta-tert-butyl-31,32,33,34,35-penta­propoxycalix[5]arene dichloro­methane hemisolvate
title_full 5,11,17,23,29-Penta-tert-butyl-31,32,33,34,35-penta­propoxycalix[5]arene dichloro­methane hemisolvate
title_fullStr 5,11,17,23,29-Penta-tert-butyl-31,32,33,34,35-penta­propoxycalix[5]arene dichloro­methane hemisolvate
title_full_unstemmed 5,11,17,23,29-Penta-tert-butyl-31,32,33,34,35-penta­propoxycalix[5]arene dichloro­methane hemisolvate
title_short 5,11,17,23,29-Penta-tert-butyl-31,32,33,34,35-penta­propoxycalix[5]arene dichloro­methane hemisolvate
title_sort 5,11,17,23,29-penta-tert-butyl-31,32,33,34,35-penta­propoxycalix[5]arene dichloro­methane hemisolvate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3051436/
https://www.ncbi.nlm.nih.gov/pubmed/21522987
http://dx.doi.org/10.1107/S1600536811000456
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