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Crystal structures of monohydrate and methanol solvate compounds of {1-[(3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzyl)amino]cyclopentyl}methanol
In the title monohydrate compound, 1a, and the methanol solvate compound, 1b, the triethylbenzene derivative, C(35)H(51)N(5)O, has three functionalized side arms and three ethyl groups, the former being located on one side of the central benzene ring, while the latter are directed to the opposite...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2020
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7534252/ https://www.ncbi.nlm.nih.gov/pubmed/33117589 http://dx.doi.org/10.1107/S2056989020012554 |
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author | Stapf, Manuel Seichter, Wilhelm Mazik, Monika |
author_facet | Stapf, Manuel Seichter, Wilhelm Mazik, Monika |
author_sort | Stapf, Manuel |
collection | PubMed |
description | In the title monohydrate compound, 1a, and the methanol solvate compound, 1b, the triethylbenzene derivative, C(35)H(51)N(5)O, has three functionalized side arms and three ethyl groups, the former being located on one side of the central benzene ring, while the latter are directed to the opposite side. Both the crystals are constructed of structurally similar dimers of 1:1 host–guest complexes held together by N—H⋯O and O—H⋯N hydrogen bonds, and in 1a additionally by O—H⋯O hydrogen bonds. The structure of 1b contains additional highly disordered solvent molecules. Thus, the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9–18] in PLATON was used to generate a modified data set, in which the contribution of the disordered molecules to the structure amplitudes is eliminated. These solvent molecules are not considered in the reported chemical formula. |
format | Online Article Text |
id | pubmed-7534252 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-75342522020-10-27 Crystal structures of monohydrate and methanol solvate compounds of {1-[(3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzyl)amino]cyclopentyl}methanol Stapf, Manuel Seichter, Wilhelm Mazik, Monika Acta Crystallogr E Crystallogr Commun Research Communications In the title monohydrate compound, 1a, and the methanol solvate compound, 1b, the triethylbenzene derivative, C(35)H(51)N(5)O, has three functionalized side arms and three ethyl groups, the former being located on one side of the central benzene ring, while the latter are directed to the opposite side. Both the crystals are constructed of structurally similar dimers of 1:1 host–guest complexes held together by N—H⋯O and O—H⋯N hydrogen bonds, and in 1a additionally by O—H⋯O hydrogen bonds. The structure of 1b contains additional highly disordered solvent molecules. Thus, the SQUEEZE routine [Spek (2015 ▸). Acta Cryst. C71, 9–18] in PLATON was used to generate a modified data set, in which the contribution of the disordered molecules to the structure amplitudes is eliminated. These solvent molecules are not considered in the reported chemical formula. International Union of Crystallography 2020-09-25 /pmc/articles/PMC7534252/ /pubmed/33117589 http://dx.doi.org/10.1107/S2056989020012554 Text en © Stapf et al. 2020 http://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.http://creativecommons.org/licenses/by/4.0/ |
spellingShingle | Research Communications Stapf, Manuel Seichter, Wilhelm Mazik, Monika Crystal structures of monohydrate and methanol solvate compounds of {1-[(3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzyl)amino]cyclopentyl}methanol |
title | Crystal structures of monohydrate and methanol solvate compounds of {1-[(3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzyl)amino]cyclopentyl}methanol |
title_full | Crystal structures of monohydrate and methanol solvate compounds of {1-[(3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzyl)amino]cyclopentyl}methanol |
title_fullStr | Crystal structures of monohydrate and methanol solvate compounds of {1-[(3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzyl)amino]cyclopentyl}methanol |
title_full_unstemmed | Crystal structures of monohydrate and methanol solvate compounds of {1-[(3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzyl)amino]cyclopentyl}methanol |
title_short | Crystal structures of monohydrate and methanol solvate compounds of {1-[(3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzyl)amino]cyclopentyl}methanol |
title_sort | crystal structures of monohydrate and methanol solvate compounds of {1-[(3,5-bis{[(4,6-dimethylpyridin-2-yl)amino]methyl}-2,4,6-triethylbenzyl)amino]cyclopentyl}methanol |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7534252/ https://www.ncbi.nlm.nih.gov/pubmed/33117589 http://dx.doi.org/10.1107/S2056989020012554 |
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