Dimethyl 2,6-dimethyl-4-{3-[4-(methyl­sulfan­yl)phen­yl]-1H-pyrazol-4-yl}-1,4-dihydro­pyridine-3,5-dicarboxyl­ate monohydrate

In the title compound, C(21)H(23)N(3)O(4)S·H(2)O, the methyl­sulfanyl group is disordered over two sets of sites with site-occupancy factors of 0.631 (11) and 0.369 (11). The dihydro­pyridine ring adopts an E (4) conformation. In the crystal, classical O—H⋯N, O—H⋯O and N—H⋯O hydrogen bonds, as well...

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Detalles Bibliográficos
Autores principales: Islor, Arun M., Vijesh, A. M., Gerber, Thomas, Hosten, Eric, Betz, Richard
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2012
Materias:
Organic Papers
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3588844/
https://www.ncbi.nlm.nih.gov/pubmed/23468809
http://dx.doi.org/10.1107/S1600536812045333
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author Islor, Arun M.
Vijesh, A. M.
Gerber, Thomas
Hosten, Eric
Betz, Richard
author_facet Islor, Arun M.
Vijesh, A. M.
Gerber, Thomas
Hosten, Eric
Betz, Richard
author_sort Islor, Arun M.
collection PubMed
description In the title compound, C(21)H(23)N(3)O(4)S·H(2)O, the methyl­sulfanyl group is disordered over two sets of sites with site-occupancy factors of 0.631 (11) and 0.369 (11). The dihydro­pyridine ring adopts an E (4) conformation. In the crystal, classical O—H⋯N, O—H⋯O and N—H⋯O hydrogen bonds, as well as C—H⋯O and C—H⋯S contacts, connect the mol­ecules into a three-dimensional network.
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spelling pubmed-35888442013-03-06 Dimethyl 2,6-dimethyl-4-{3-[4-(methyl­sulfan­yl)phen­yl]-1H-pyrazol-4-yl}-1,4-dihydro­pyridine-3,5-dicarboxyl­ate monohydrate Islor, Arun M. Vijesh, A. M. Gerber, Thomas Hosten, Eric Betz, Richard Acta Crystallogr Sect E Struct Rep Online Organic Papers In the title compound, C(21)H(23)N(3)O(4)S·H(2)O, the methyl­sulfanyl group is disordered over two sets of sites with site-occupancy factors of 0.631 (11) and 0.369 (11). The dihydro­pyridine ring adopts an E (4) conformation. In the crystal, classical O—H⋯N, O—H⋯O and N—H⋯O hydrogen bonds, as well as C—H⋯O and C—H⋯S contacts, connect the mol­ecules into a three-dimensional network. International Union of Crystallography 2012-11-10 /pmc/articles/PMC3588844/ /pubmed/23468809 http://dx.doi.org/10.1107/S1600536812045333 Text en © Islor 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
Islor, Arun M.
Vijesh, A. M.
Gerber, Thomas
Hosten, Eric
Betz, Richard
Dimethyl 2,6-dimethyl-4-{3-[4-(methyl­sulfan­yl)phen­yl]-1H-pyrazol-4-yl}-1,4-dihydro­pyridine-3,5-dicarboxyl­ate monohydrate
title Dimethyl 2,6-dimethyl-4-{3-[4-(methyl­sulfan­yl)phen­yl]-1H-pyrazol-4-yl}-1,4-dihydro­pyridine-3,5-dicarboxyl­ate monohydrate
title_full Dimethyl 2,6-dimethyl-4-{3-[4-(methyl­sulfan­yl)phen­yl]-1H-pyrazol-4-yl}-1,4-dihydro­pyridine-3,5-dicarboxyl­ate monohydrate
title_fullStr Dimethyl 2,6-dimethyl-4-{3-[4-(methyl­sulfan­yl)phen­yl]-1H-pyrazol-4-yl}-1,4-dihydro­pyridine-3,5-dicarboxyl­ate monohydrate
title_full_unstemmed Dimethyl 2,6-dimethyl-4-{3-[4-(methyl­sulfan­yl)phen­yl]-1H-pyrazol-4-yl}-1,4-dihydro­pyridine-3,5-dicarboxyl­ate monohydrate
title_short Dimethyl 2,6-dimethyl-4-{3-[4-(methyl­sulfan­yl)phen­yl]-1H-pyrazol-4-yl}-1,4-dihydro­pyridine-3,5-dicarboxyl­ate monohydrate
title_sort dimethyl 2,6-dimethyl-4-{3-[4-(methyl­sulfan­yl)phen­yl]-1h-pyrazol-4-yl}-1,4-dihydro­pyridine-3,5-dicarboxyl­ate monohydrate
topic Organic Papers
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3588844/
https://www.ncbi.nlm.nih.gov/pubmed/23468809
http://dx.doi.org/10.1107/S1600536812045333
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