| Literature DB >> 35145757 |
Dilnoza Rakhmonova1, Lobar Gapurova1, Surayyo Razzoqova1, Shakhnoza Kadirova1, Batirbay Torambetov1, Zukhra Kadirova1,2, Svitlana Shishkina3.
Abstract
The title compound, C7H7N3S, which has potential biological activity, can be used as a ligand in metal complexation. This compound exists as the thione tautomer in the crystal phase, which is confirmed by the study of its mol-ecular structure. The amino group has pyramidal configuration. In the crystal phase, the two independent mol-ecules in the asymmetric unit form tetra-mers as a result of N-H⋯S hydrogen bonds. These tetra-mers are linked by N-H⋯N hydrogen bonds, forming chains/tubes in the [010] direction. The Hirshfeld surface analysis showed that the highest contribution to the total surface is provided by H⋯H inter-actions as well as S⋯H/H⋯S and C⋯H/H⋯C contacts associated with X-H⋯S hydrogen bonds and X-H⋯C(π) inter-actions. © Rakhmonova et al. 2022.Entities:
Keywords: 5-amino-1H-benzimidazole-2(3H)-thione; Hirshfeld analysis; crystal structure; hydrogen bond; molecular structure; periodic calculations
Year: 2022 PMID： 35145757 PMCID： PMC8819443 DOI： 10.1107/S2056989022000792
Source DB: PubMed Journal: Acta Crystallogr E Crystallogr Commun