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Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis­(pyridin-2-yl)-4-{[(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetra­methyl­tetra­hydro-5H-bis­[1,3]dioxolo[4,5-b:4′,5′-d]pyran-5-yl)meth­oxy]meth­yl}pyridazine monohydrate

In the title compound, C(27)H(30)N(4)O(6)·H(2)O, the two dioxolo rings are in envelope conformations, while the pyran ring is in a twisted-boat conformation. The pyradizine ring is oriented at dihedral angles of 9.23 (6) and 12.98 (9)° with respect to the pyridine rings, while the dihedral angle bet...

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Autores principales: Filali, Mouad, Elmsellem, Hicham, Hökelek, Tuncer, El-Ghayoury, Abdelkrim, Stetsiuk, Oleh, El Hadrami, El Mestafa, Ben-Tama, Abdessalam
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6690445/
https://www.ncbi.nlm.nih.gov/pubmed/31417786
http://dx.doi.org/10.1107/S2056989019009848
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author Filali, Mouad
Elmsellem, Hicham
Hökelek, Tuncer
El-Ghayoury, Abdelkrim
Stetsiuk, Oleh
El Hadrami, El Mestafa
Ben-Tama, Abdessalam
author_facet Filali, Mouad
Elmsellem, Hicham
Hökelek, Tuncer
El-Ghayoury, Abdelkrim
Stetsiuk, Oleh
El Hadrami, El Mestafa
Ben-Tama, Abdessalam
author_sort Filali, Mouad
collection PubMed
description In the title compound, C(27)H(30)N(4)O(6)·H(2)O, the two dioxolo rings are in envelope conformations, while the pyran ring is in a twisted-boat conformation. The pyradizine ring is oriented at dihedral angles of 9.23 (6) and 12.98 (9)° with respect to the pyridine rings, while the dihedral angle between the two pyridine rings is 13.45 (10)°. In the crystal, O—H(water)⋯O(pyran), O—H(water)⋯O(meth­oxy­meth­yl) and O—H(water)⋯N(pyridazine) hydrogen bonds link the mol­ecules into chains along [010]. In addition, weak C—H(dioxolo)⋯O(dioxolo) hydrogen bonds and a weak C—H(meth­oxy­meth­yl)⋯π inter­action complete the three-dimensional structure. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (55.7%), H⋯C/C⋯H (14.6%), H⋯O/O⋯H (14.5%) and H⋯N/N⋯H (9.6%) inter­actions. Hydrogen-bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. Electrochemical measurements are also reported.
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spelling pubmed-66904452019-08-15 Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis­(pyridin-2-yl)-4-{[(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetra­methyl­tetra­hydro-5H-bis­[1,3]dioxolo[4,5-b:4′,5′-d]pyran-5-yl)meth­oxy]meth­yl}pyridazine monohydrate Filali, Mouad Elmsellem, Hicham Hökelek, Tuncer El-Ghayoury, Abdelkrim Stetsiuk, Oleh El Hadrami, El Mestafa Ben-Tama, Abdessalam Acta Crystallogr E Crystallogr Commun Research Communications In the title compound, C(27)H(30)N(4)O(6)·H(2)O, the two dioxolo rings are in envelope conformations, while the pyran ring is in a twisted-boat conformation. The pyradizine ring is oriented at dihedral angles of 9.23 (6) and 12.98 (9)° with respect to the pyridine rings, while the dihedral angle between the two pyridine rings is 13.45 (10)°. In the crystal, O—H(water)⋯O(pyran), O—H(water)⋯O(meth­oxy­meth­yl) and O—H(water)⋯N(pyridazine) hydrogen bonds link the mol­ecules into chains along [010]. In addition, weak C—H(dioxolo)⋯O(dioxolo) hydrogen bonds and a weak C—H(meth­oxy­meth­yl)⋯π inter­action complete the three-dimensional structure. The Hirshfeld surface analysis of the crystal structure indicates that the most important contributions for the crystal packing are from H⋯H (55.7%), H⋯C/C⋯H (14.6%), H⋯O/O⋯H (14.5%) and H⋯N/N⋯H (9.6%) inter­actions. Hydrogen-bonding and van der Waals inter­actions are the dominant inter­actions in the crystal packing. Electrochemical measurements are also reported. International Union of Crystallography 2019-07-12 /pmc/articles/PMC6690445/ /pubmed/31417786 http://dx.doi.org/10.1107/S2056989019009848 Text en © Filali et al. 2019 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
Filali, Mouad
Elmsellem, Hicham
Hökelek, Tuncer
El-Ghayoury, Abdelkrim
Stetsiuk, Oleh
El Hadrami, El Mestafa
Ben-Tama, Abdessalam
Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis­(pyridin-2-yl)-4-{[(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetra­methyl­tetra­hydro-5H-bis­[1,3]dioxolo[4,5-b:4′,5′-d]pyran-5-yl)meth­oxy]meth­yl}pyridazine monohydrate
title Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis­(pyridin-2-yl)-4-{[(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetra­methyl­tetra­hydro-5H-bis­[1,3]dioxolo[4,5-b:4′,5′-d]pyran-5-yl)meth­oxy]meth­yl}pyridazine monohydrate
title_full Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis­(pyridin-2-yl)-4-{[(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetra­methyl­tetra­hydro-5H-bis­[1,3]dioxolo[4,5-b:4′,5′-d]pyran-5-yl)meth­oxy]meth­yl}pyridazine monohydrate
title_fullStr Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis­(pyridin-2-yl)-4-{[(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetra­methyl­tetra­hydro-5H-bis­[1,3]dioxolo[4,5-b:4′,5′-d]pyran-5-yl)meth­oxy]meth­yl}pyridazine monohydrate
title_full_unstemmed Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis­(pyridin-2-yl)-4-{[(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetra­methyl­tetra­hydro-5H-bis­[1,3]dioxolo[4,5-b:4′,5′-d]pyran-5-yl)meth­oxy]meth­yl}pyridazine monohydrate
title_short Crystal structure, Hirshfeld surface analysis and corrosion inhibition study of 3,6-bis­(pyridin-2-yl)-4-{[(3aS,5S,5aR,8aR,8bS)-2,2,7,7-tetra­methyl­tetra­hydro-5H-bis­[1,3]dioxolo[4,5-b:4′,5′-d]pyran-5-yl)meth­oxy]meth­yl}pyridazine monohydrate
title_sort crystal structure, hirshfeld surface analysis and corrosion inhibition study of 3,6-bis­(pyridin-2-yl)-4-{[(3as,5s,5ar,8ar,8bs)-2,2,7,7-tetra­methyl­tetra­hydro-5h-bis­[1,3]dioxolo[4,5-b:4′,5′-d]pyran-5-yl)meth­oxy]meth­yl}pyridazine monohydrate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6690445/
https://www.ncbi.nlm.nih.gov/pubmed/31417786
http://dx.doi.org/10.1107/S2056989019009848
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