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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...

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Autores principales: Stapf, Manuel, Seichter, Wilhelm, Mazik, Monika
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2020
Materias:
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.
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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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