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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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Detalles Bibliográficos
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
Descripción
Sumario: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.