Crystal structure and Hirshfeld surface analysis of 2-(4-amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)malononitrile dimethylformamide hemisolvate
The title compound, 2C(12)H(10)N(6)·C(3)H(7)NO, crystallizes as a racemate in the monoclinic P2(1)/c space group with two independent molecules (I and II) and one dimethylformamide solvent molecule in the asymmetric unit. Both molecules (I and II) have chiral centers at the carbon atoms where t...
Autores principales: | , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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International Union of Crystallography
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9361369/ https://www.ncbi.nlm.nih.gov/pubmed/35974821 http://dx.doi.org/10.1107/S2056989022006910 |
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author | Mahmudov, Ibadulla Atioğlu, Zeliha Akkurt, Mehmet Abdullayev, Yusif Sujayev, Afsun Bhattarai, Ajaya |
author_facet | Mahmudov, Ibadulla Atioğlu, Zeliha Akkurt, Mehmet Abdullayev, Yusif Sujayev, Afsun Bhattarai, Ajaya |
author_sort | Mahmudov, Ibadulla |
collection | PubMed |
description | The title compound, 2C(12)H(10)N(6)·C(3)H(7)NO, crystallizes as a racemate in the monoclinic P2(1)/c space group with two independent molecules (I and II) and one dimethylformamide solvent molecule in the asymmetric unit. Both molecules (I and II) have chiral centers at the carbon atoms where the triazine rings of molecules I and II are attached to the phenyl ring. In the crystal, molecules I and II are linked by intermolecular N—H⋯N, N—H⋯O and C—H⋯N hydrogen bonds through the solvent dimethylformamide molecule into layers parallel to (001). In addition, C—H⋯π interactions also connect adjacent molecules into layers parallel to (001). The stability of the molecular packing is ensured by van der Waals interactions between the layers. The Hirshfeld surface analysis indicates that N⋯H/H⋯N (38.3% for I; 35.0% for II), H⋯H (28.2% for I; 27.0% for II) and C⋯H/H⋯C (23.4% for I; 26.3% for II) interactions are the most significant contributors to the crystal packing. |
format | Online Article Text |
id | pubmed-9361369 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-93613692022-08-15 Crystal structure and Hirshfeld surface analysis of 2-(4-amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)malononitrile dimethylformamide hemisolvate Mahmudov, Ibadulla Atioğlu, Zeliha Akkurt, Mehmet Abdullayev, Yusif Sujayev, Afsun Bhattarai, Ajaya Acta Crystallogr E Crystallogr Commun Research Communications The title compound, 2C(12)H(10)N(6)·C(3)H(7)NO, crystallizes as a racemate in the monoclinic P2(1)/c space group with two independent molecules (I and II) and one dimethylformamide solvent molecule in the asymmetric unit. Both molecules (I and II) have chiral centers at the carbon atoms where the triazine rings of molecules I and II are attached to the phenyl ring. In the crystal, molecules I and II are linked by intermolecular N—H⋯N, N—H⋯O and C—H⋯N hydrogen bonds through the solvent dimethylformamide molecule into layers parallel to (001). In addition, C—H⋯π interactions also connect adjacent molecules into layers parallel to (001). The stability of the molecular packing is ensured by van der Waals interactions between the layers. The Hirshfeld surface analysis indicates that N⋯H/H⋯N (38.3% for I; 35.0% for II), H⋯H (28.2% for I; 27.0% for II) and C⋯H/H⋯C (23.4% for I; 26.3% for II) interactions are the most significant contributors to the crystal packing. International Union of Crystallography 2022-07-12 /pmc/articles/PMC9361369/ /pubmed/35974821 http://dx.doi.org/10.1107/S2056989022006910 Text en © Mahmudov 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 Mahmudov, Ibadulla Atioğlu, Zeliha Akkurt, Mehmet Abdullayev, Yusif Sujayev, Afsun Bhattarai, Ajaya Crystal structure and Hirshfeld surface analysis of 2-(4-amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)malononitrile dimethylformamide hemisolvate |
title | Crystal structure and Hirshfeld surface analysis of 2-(4-amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)malononitrile dimethylformamide hemisolvate |
title_full | Crystal structure and Hirshfeld surface analysis of 2-(4-amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)malononitrile dimethylformamide hemisolvate |
title_fullStr | Crystal structure and Hirshfeld surface analysis of 2-(4-amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)malononitrile dimethylformamide hemisolvate |
title_full_unstemmed | Crystal structure and Hirshfeld surface analysis of 2-(4-amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)malononitrile dimethylformamide hemisolvate |
title_short | Crystal structure and Hirshfeld surface analysis of 2-(4-amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)malononitrile dimethylformamide hemisolvate |
title_sort | crystal structure and hirshfeld surface analysis of 2-(4-amino-6-phenyl-1,2,5,6-tetrahydro-1,3,5-triazin-2-ylidene)malononitrile dimethylformamide hemisolvate |
topic | Research Communications |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9361369/ https://www.ncbi.nlm.nih.gov/pubmed/35974821 http://dx.doi.org/10.1107/S2056989022006910 |
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