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Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms
Di-tert-butyl N,N′-{[13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexaazapentacyclo[25.3.1.1(5,8).1(12,16).1(20,23)]tetratriaconta-1(31),3,5,7,9,12(33),13,15,18,20,22,24,27,29-tetradecaene-14,29-diyl]bis(methylene)}dicarbamate methanol disolvate, C(52)H(72)N(8)O(4)·2CH(3)OH, was found to...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2021
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8061102/ https://www.ncbi.nlm.nih.gov/pubmed/33953942 http://dx.doi.org/10.1107/S2056989021001067 |
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author | Amrhein, Felix Schwarzer, Anke Mazik, Monika |
author_facet | Amrhein, Felix Schwarzer, Anke Mazik, Monika |
author_sort | Amrhein, Felix |
collection | PubMed |
description | Di-tert-butyl N,N′-{[13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexaazapentacyclo[25.3.1.1(5,8).1(12,16).1(20,23)]tetratriaconta-1(31),3,5,7,9,12(33),13,15,18,20,22,24,27,29-tetradecaene-14,29-diyl]bis(methylene)}dicarbamate methanol disolvate, C(52)H(72)N(8)O(4)·2CH(3)OH, was found to crystallize in the space group P2(1)/c with one half of the macrocycle (host) and one molecule of solvent (guest) in the asymmetric unit of the cell, i.e. the host molecule is located on a crystallographic symmetry center. Within the 1:2 host–guest complex, the solvent molecules are accommodated in the host cavity and held in their positions by O—H⋯N and N—H⋯O bonds, thus forming ring synthons of graph set R (2) (2)(7). The connection of the 1:2 host-guest complexes is accomplished by C—H⋯O, C—H⋯N and C—H⋯π interactions, which create a three-dimensional supramolecular network. |
format | Online Article Text |
id | pubmed-8061102 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-80611022021-05-04 Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms Amrhein, Felix Schwarzer, Anke Mazik, Monika Acta Crystallogr E Crystallogr Commun Research Communications Di-tert-butyl N,N′-{[13,15,28,30,31,33-hexaethyl-3,10,18,25,32,34-hexaazapentacyclo[25.3.1.1(5,8).1(12,16).1(20,23)]tetratriaconta-1(31),3,5,7,9,12(33),13,15,18,20,22,24,27,29-tetradecaene-14,29-diyl]bis(methylene)}dicarbamate methanol disolvate, C(52)H(72)N(8)O(4)·2CH(3)OH, was found to crystallize in the space group P2(1)/c with one half of the macrocycle (host) and one molecule of solvent (guest) in the asymmetric unit of the cell, i.e. the host molecule is located on a crystallographic symmetry center. Within the 1:2 host–guest complex, the solvent molecules are accommodated in the host cavity and held in their positions by O—H⋯N and N—H⋯O bonds, thus forming ring synthons of graph set R (2) (2)(7). The connection of the 1:2 host-guest complexes is accomplished by C—H⋯O, C—H⋯N and C—H⋯π interactions, which create a three-dimensional supramolecular network. International Union of Crystallography 2021-02-05 /pmc/articles/PMC8061102/ /pubmed/33953942 http://dx.doi.org/10.1107/S2056989021001067 Text en © Amrhein et al. 2021 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Research Communications Amrhein, Felix Schwarzer, Anke Mazik, Monika Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms |
title | Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms |
title_full | Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms |
title_fullStr | Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms |
title_full_unstemmed | Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms |
title_short | Crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms |
title_sort | crystal structure of a methanol solvate of a macrocycle bearing two flexible side-arms |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8061102/ https://www.ncbi.nlm.nih.gov/pubmed/33953942 http://dx.doi.org/10.1107/S2056989021001067 |
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