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

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, C27H30N4O6·H2O, 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 t...

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Main Authors: Mouad Filali, Hicham Elmsellem, Tuncer Hökelek, Abdelkrim El-Ghayoury, Oleh Stetsiuk, El Mestafa El Hadrami, Abdessalam Ben-Tama
Format: Article
Language:English
Published: International Union of Crystallography 2019-08-01
Series:Acta Crystallographica Section E: Crystallographic Communications
Subjects:
crystal structure
pyridazine
dioxolo
Hirshfeld surface
electrochemical measurements
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989019009848
id doaj-291da3c52e5a4077b7c158cfd28fab73
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spelling doaj-291da3c52e5a4077b7c158cfd28fab732020-11-25T01:07:41ZengInternational Union of CrystallographyActa Crystallographica Section E: Crystallographic Communications2056-98902019-08-017581169117410.1107/S2056989019009848lh5910Crystal 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 monohydrateMouad Filali0Hicham Elmsellem1Tuncer Hökelek2Abdelkrim El-Ghayoury3Oleh Stetsiuk4El Mestafa El Hadrami5Abdessalam Ben-Tama6Laboratoire de Chimie Organique Appliquée, Université Sidi Mohamed Ben Abdallah, Faculté des Sciences et Techniques, Route d'Immouzzer, BP 2202, Fez, MoroccoLaboratoire de Chimie Analytique Appliquée, Matériaux et Environnement (LC2AME), Faculté des Sciences, BP 717, 60000 Oujda, MoroccoDepartment of Physics, Hacettepe University, 06800 Beytepe, Ankara, TurkeyLaboratoire MOLTECH-Anjou, UMR 6200, CNRS, UNIV Angers 2 bd Lavoisier, 49045 Angers Cedex, FranceLaboratoire MOLTECH-Anjou, UMR 6200, CNRS, UNIV Angers 2 bd Lavoisier, 49045 Angers Cedex, FranceLaboratoire de Chimie Organique Appliquée, Université Sidi Mohamed Ben Abdallah, Faculté des Sciences et Techniques, Route d'Immouzzer, BP 2202, Fez, MoroccoLaboratoire de Chimie Organique Appliquée, Université Sidi Mohamed Ben Abdallah, Faculté des Sciences et Techniques, Route d'Immouzzer, BP 2202, Fez, MoroccoIn the title compound, C27H30N4O6·H2O, 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—Hwater...Opyran, O—Hwater...Omethoxymethyl and O—Hwater...Npyridazine hydrogen bonds link the molecules into chains along [010]. In addition, weak C—Hdioxolo...Odioxolo hydrogen bonds and a weak C—Hmethoxymethyl...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.http://scripts.iucr.org/cgi-bin/paper?S2056989019009848crystal structurepyridazinedioxoloHirshfeld surfaceelectrochemical measurements
collection DOAJ
language English
format Article
sources DOAJ
author Mouad Filali
Hicham Elmsellem
Tuncer Hökelek
Abdelkrim El-Ghayoury
Oleh Stetsiuk
El Mestafa El Hadrami
Abdessalam Ben-Tama
spellingShingle Mouad Filali
Hicham Elmsellem
Tuncer Hökelek
Abdelkrim El-Ghayoury
Oleh Stetsiuk
El Mestafa El Hadrami
Abdessalam Ben-Tama
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
Acta Crystallographica Section E: Crystallographic Communications
crystal structure
pyridazine
dioxolo
Hirshfeld surface
electrochemical measurements
author_facet Mouad Filali
Hicham Elmsellem
Tuncer Hökelek
Abdelkrim El-Ghayoury
Oleh Stetsiuk
El Mestafa El Hadrami
Abdessalam Ben-Tama
author_sort Mouad Filali
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_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_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_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
publisher International Union of Crystallography
series Acta Crystallographica Section E: Crystallographic Communications
issn 2056-9890
publishDate 2019-08-01
description In the title compound, C27H30N4O6·H2O, 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—Hwater...Opyran, O—Hwater...Omethoxymethyl and O—Hwater...Npyridazine hydrogen bonds link the molecules into chains along [010]. In addition, weak C—Hdioxolo...Odioxolo hydrogen bonds and a weak C—Hmethoxymethyl...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.
topic crystal structure
pyridazine
dioxolo
Hirshfeld surface
electrochemical measurements
url http://scripts.iucr.org/cgi-bin/paper?S2056989019009848
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AT hichamelmsellem crystalstructurehirshfeldsurfaceanalysisandcorrosioninhibitionstudyof36bispyridin2yl43as5s5ar8ar8bs2277tetramethyltetrahydro5hbis13dioxolo45b45dpyran5ylmethoxymethylpyridazinemonohydrate
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