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Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-chloro­phen­yl)-3-{[(4-chloro­phen­yl)formamido]­imino}-7-methyl-2H,3H,5H-[1,3]thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate

In the title mol­ecule, C(23)H(20)Cl(2)N(4)O(3)S, the thia­zole ring is planar while the pyrimidine unit fused to it adopts a screw-boat conformation. In the crystal, thick sheets parallel to the bc plane are formed by N—H⋯N, C—H⋯N and C—H⋯O hydrogen bonds together with π–π inter­actions between the...

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Autores principales: Mohamed, Shaaban K., Mague, Joel T., Akkurt, Mehmet, Alfayomy, Abdallah M., Seri, Sahar M. Abou, Abdel-Raheem, Shaban A. A., Ul-Malik, Mokhtar A. Abd
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9361367/
https://www.ncbi.nlm.nih.gov/pubmed/35974819
http://dx.doi.org/10.1107/S205698902200603X
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author Mohamed, Shaaban K.
Mague, Joel T.
Akkurt, Mehmet
Alfayomy, Abdallah M.
Seri, Sahar M. Abou
Abdel-Raheem, Shaban A. A.
Ul-Malik, Mokhtar A. Abd
author_facet Mohamed, Shaaban K.
Mague, Joel T.
Akkurt, Mehmet
Alfayomy, Abdallah M.
Seri, Sahar M. Abou
Abdel-Raheem, Shaban A. A.
Ul-Malik, Mokhtar A. Abd
author_sort Mohamed, Shaaban K.
collection PubMed
description In the title mol­ecule, C(23)H(20)Cl(2)N(4)O(3)S, the thia­zole ring is planar while the pyrimidine unit fused to it adopts a screw-boat conformation. In the crystal, thick sheets parallel to the bc plane are formed by N—H⋯N, C—H⋯N and C—H⋯O hydrogen bonds together with π–π inter­actions between the formamido carbonyl groups and the thia­zole rings. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (30.9%), Cl⋯H/H⋯Cl (20.7%), C⋯H/H⋯C (16.8%) and O⋯H/H⋯O (11.4%) inter­actions.
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spelling pubmed-93613672022-08-15 Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-chloro­phen­yl)-3-{[(4-chloro­phen­yl)formamido]­imino}-7-methyl-2H,3H,5H-[1,3]thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate Mohamed, Shaaban K. Mague, Joel T. Akkurt, Mehmet Alfayomy, Abdallah M. Seri, Sahar M. Abou Abdel-Raheem, Shaban A. A. Ul-Malik, Mokhtar A. Abd Acta Crystallogr E Crystallogr Commun Research Communications In the title mol­ecule, C(23)H(20)Cl(2)N(4)O(3)S, the thia­zole ring is planar while the pyrimidine unit fused to it adopts a screw-boat conformation. In the crystal, thick sheets parallel to the bc plane are formed by N—H⋯N, C—H⋯N and C—H⋯O hydrogen bonds together with π–π inter­actions between the formamido carbonyl groups and the thia­zole rings. Hirshfeld surface analysis indicates that the most important contributions to the crystal packing are from H⋯H (30.9%), Cl⋯H/H⋯Cl (20.7%), C⋯H/H⋯C (16.8%) and O⋯H/H⋯O (11.4%) inter­actions. International Union of Crystallography 2022-07-26 /pmc/articles/PMC9361367/ /pubmed/35974819 http://dx.doi.org/10.1107/S205698902200603X Text en © Mohamed et al. 2022 https://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.
spellingShingle Research Communications
Mohamed, Shaaban K.
Mague, Joel T.
Akkurt, Mehmet
Alfayomy, Abdallah M.
Seri, Sahar M. Abou
Abdel-Raheem, Shaban A. A.
Ul-Malik, Mokhtar A. Abd
Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-chloro­phen­yl)-3-{[(4-chloro­phen­yl)formamido]­imino}-7-methyl-2H,3H,5H-[1,3]thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate
title Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-chloro­phen­yl)-3-{[(4-chloro­phen­yl)formamido]­imino}-7-methyl-2H,3H,5H-[1,3]thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate
title_full Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-chloro­phen­yl)-3-{[(4-chloro­phen­yl)formamido]­imino}-7-methyl-2H,3H,5H-[1,3]thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate
title_fullStr Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-chloro­phen­yl)-3-{[(4-chloro­phen­yl)formamido]­imino}-7-methyl-2H,3H,5H-[1,3]thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate
title_full_unstemmed Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-chloro­phen­yl)-3-{[(4-chloro­phen­yl)formamido]­imino}-7-methyl-2H,3H,5H-[1,3]thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate
title_short Crystal structure and Hirshfeld surface analysis of ethyl (3E)-5-(4-chloro­phen­yl)-3-{[(4-chloro­phen­yl)formamido]­imino}-7-methyl-2H,3H,5H-[1,3]thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate
title_sort crystal structure and hirshfeld surface analysis of ethyl (3e)-5-(4-chloro­phen­yl)-3-{[(4-chloro­phen­yl)formamido]­imino}-7-methyl-2h,3h,5h-[1,3]thia­zolo[3,2-a]pyrimidine-6-carboxyl­ate
topic Research Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9361367/
https://www.ncbi.nlm.nih.gov/pubmed/35974819
http://dx.doi.org/10.1107/S205698902200603X
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