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Crystal structure and Hirshfeld surface analysis of N-{2-[(E)-(4-methyl­benzyl­idene)amino]­phen­yl}-2-(5-methyl-1-H-pyrazol-3-yl)acetamide hemihydrate

The asymmetric unit of the title compound, C(20)H(20)N(4)O·0.5H(2)O, contains two independent organic mol­ecules (1 and 2) and a water mol­ecule of crystallization. The two mol­ecules differ primarily in the dihedral angles between the aromatic rings, which are 7.79 (7) and 29.89 (7)° in mol­ecules...

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Autores principales: Chkirate, Karim, Kansiz, Sevgi, Karrouchi, Khalid, Mague, Joel T., Dege, Necmi, Essassi, El Mokhtar
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2019
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6362653/
https://www.ncbi.nlm.nih.gov/pubmed/30800442
http://dx.doi.org/10.1107/S2056989018017747
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author Chkirate, Karim
Kansiz, Sevgi
Karrouchi, Khalid
Mague, Joel T.
Dege, Necmi
Essassi, El Mokhtar
author_facet Chkirate, Karim
Kansiz, Sevgi
Karrouchi, Khalid
Mague, Joel T.
Dege, Necmi
Essassi, El Mokhtar
author_sort Chkirate, Karim
collection PubMed
description The asymmetric unit of the title compound, C(20)H(20)N(4)O·0.5H(2)O, contains two independent organic mol­ecules (1 and 2) and a water mol­ecule of crystallization. The two mol­ecules differ primarily in the dihedral angles between the aromatic rings, which are 7.79 (7) and 29.89 (7)° in mol­ecules 1 and 2, respectively. In each mol­ecule there is intra­molecular C—H⋯O hydrogen bond forming an S(6) ring motif. In mol­ecule 1 there is an intra­molecular N—H⋯π(pyrazole) inter­action and an intra­molecular C—H⋯π(pyrazole) inter­action present. Mol­ecule 1 is linked to mol­ecule 2 by a C—H⋯π(benzene ring) inter­action. An intra­molecular N—H⋯N hydrogen bond and an intra­molecular C—H⋯N hydrogen bond are also present in mol­ecule 2. In the crystal, the three components are linked by O(water)—H⋯N, N—H⋯O(water) and N—H⋯N hydrogen bonds, forming chains along the [100] direction. The chains are linked by C—H⋯O and C—H⋯N hydrogen bonds, forming layers parallel to the ab plane. Finally, the layers are linked by C—H⋯π inter­actions, forming a three-dimensional structure.
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spelling pubmed-63626532019-02-22 Crystal structure and Hirshfeld surface analysis of N-{2-[(E)-(4-methyl­benzyl­idene)amino]­phen­yl}-2-(5-methyl-1-H-pyrazol-3-yl)acetamide hemihydrate Chkirate, Karim Kansiz, Sevgi Karrouchi, Khalid Mague, Joel T. Dege, Necmi Essassi, El Mokhtar Acta Crystallogr E Crystallogr Commun Research Communications The asymmetric unit of the title compound, C(20)H(20)N(4)O·0.5H(2)O, contains two independent organic mol­ecules (1 and 2) and a water mol­ecule of crystallization. The two mol­ecules differ primarily in the dihedral angles between the aromatic rings, which are 7.79 (7) and 29.89 (7)° in mol­ecules 1 and 2, respectively. In each mol­ecule there is intra­molecular C—H⋯O hydrogen bond forming an S(6) ring motif. In mol­ecule 1 there is an intra­molecular N—H⋯π(pyrazole) inter­action and an intra­molecular C—H⋯π(pyrazole) inter­action present. Mol­ecule 1 is linked to mol­ecule 2 by a C—H⋯π(benzene ring) inter­action. An intra­molecular N—H⋯N hydrogen bond and an intra­molecular C—H⋯N hydrogen bond are also present in mol­ecule 2. In the crystal, the three components are linked by O(water)—H⋯N, N—H⋯O(water) and N—H⋯N hydrogen bonds, forming chains along the [100] direction. The chains are linked by C—H⋯O and C—H⋯N hydrogen bonds, forming layers parallel to the ab plane. Finally, the layers are linked by C—H⋯π inter­actions, forming a three-dimensional structure. International Union of Crystallography 2019-01-08 /pmc/articles/PMC6362653/ /pubmed/30800442 http://dx.doi.org/10.1107/S2056989018017747 Text en © Chkirate 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
Chkirate, Karim
Kansiz, Sevgi
Karrouchi, Khalid
Mague, Joel T.
Dege, Necmi
Essassi, El Mokhtar
Crystal structure and Hirshfeld surface analysis of N-{2-[(E)-(4-methyl­benzyl­idene)amino]­phen­yl}-2-(5-methyl-1-H-pyrazol-3-yl)acetamide hemihydrate
title Crystal structure and Hirshfeld surface analysis of N-{2-[(E)-(4-methyl­benzyl­idene)amino]­phen­yl}-2-(5-methyl-1-H-pyrazol-3-yl)acetamide hemihydrate
title_full Crystal structure and Hirshfeld surface analysis of N-{2-[(E)-(4-methyl­benzyl­idene)amino]­phen­yl}-2-(5-methyl-1-H-pyrazol-3-yl)acetamide hemihydrate
title_fullStr Crystal structure and Hirshfeld surface analysis of N-{2-[(E)-(4-methyl­benzyl­idene)amino]­phen­yl}-2-(5-methyl-1-H-pyrazol-3-yl)acetamide hemihydrate
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of N-{2-[(E)-(4-methyl­benzyl­idene)amino]­phen­yl}-2-(5-methyl-1-H-pyrazol-3-yl)acetamide hemihydrate
title_short Crystal structure and Hirshfeld surface analysis of N-{2-[(E)-(4-methyl­benzyl­idene)amino]­phen­yl}-2-(5-methyl-1-H-pyrazol-3-yl)acetamide hemihydrate
title_sort crystal structure and hirshfeld surface analysis of n-{2-[(e)-(4-methyl­benzyl­idene)amino]­phen­yl}-2-(5-methyl-1-h-pyrazol-3-yl)acetamide hemihydrate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6362653/
https://www.ncbi.nlm.nih.gov/pubmed/30800442
http://dx.doi.org/10.1107/S2056989018017747
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