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Crystal structure and Hirshfeld surface analysis of 1,6-di­amino-2-oxo-4-(thio­phen-2-yl)-1,2-di­hydro­pyridine-3,5-dicarbo­nitrile

The asymmetric unit of the title compound, C(11)H(7)N(5)OS, contains two independent mol­ecules (1 and 2). The thio­phene ring in mol­ecule 2 is rotationally disordered (flip disorder) by ca 180° (around the single C—C bond, to which it is attached) over two sites with the site-occupation factors of...

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Detalles Bibliográficos
Autores principales: Naghiyev, Farid N., Khrustalev, Victor N., Akkurt, Mehmet, Khalilov, Ali N., Bhattarai, Ajaya, Kerimli, Fuad Sh., Mamedov, İbrahim G.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10162080/
https://www.ncbi.nlm.nih.gov/pubmed/37151830
http://dx.doi.org/10.1107/S2056989023003237
Descripción
Sumario:The asymmetric unit of the title compound, C(11)H(7)N(5)OS, contains two independent mol­ecules (1 and 2). The thio­phene ring in mol­ecule 2 is rotationally disordered (flip disorder) by ca 180° (around the single C—C bond, to which it is attached) over two sites with the site-occupation factors of 0.9 and 0.1. These two orientations of the thio­phene ring in mol­ecule 2 are not equivalent. In the crystal, mol­ecules are linked by inter­molecular N—H⋯O and N—H⋯N hydrogen bonds into ribbons parallel to (022) along the a axis. Within the (022) planes, these ribbons are connected by van der Waals inter­actions and between the (022) planes by N—H⋯O hydrogen bonds. In mol­ecule 1, Hirshfeld surface analysis showed that the most important contributions to the crystal packing are from N⋯H/H⋯N (27.1%), H⋯H (17.6%), C⋯H/H⋯C (13.6%) and O⋯H/H⋯O (9.3%) inter­actions, while in mol­ecule 2, H⋯H (25.4%) inter­actions are the most significant contributors to the crystal packing.