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...

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Autores principales: Mahmudov, Ibadulla, Atioğlu, Zeliha, Akkurt, Mehmet, Abdullayev, Yusif, Sujayev, Afsun, Bhattarai, Ajaya
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2022
Materias:
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.
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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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