Crystal structure and Hirshfeld surface analysis of 10-hydroxy-2-(4-methoxyphenyl)-3-oxo-2,3,3a,4,10,10a-hexahydro-1H-9-thia-2-azacyclopenta[b]fluorene-4-carboxylic acid dimethyl sulfoxide-d6 monosolvate

In the title compound, C22H19NO5S · C2D6OS, the central six-membered ring has a slightly distorted boat conformation, while the fused pyrrolidine ring adopts an envelope conformation. These conformations are stabilized by O — H...O hydrogen bonds between the main compound and solvent molecules. In addition, intramolecular C — H...O hydrogen bonds in the main molecule form two S(6) rings. Molecules are connected by pairs of intermolecular C — H...O hydrogen bonds, forming dimers with a R22(8) motif. These dimers form a three-dimensional network through O — H...O, O — H...S and C — H...O hydrogen bonds with each other directly and through solvent molecules. In addition, weak π – π stacking interactions [centroid-to-centroid distances = 3.9937   (10) and 3.9936   (10)   Å , slippages of 2.034 and 1.681   Å ] are observed. The intermolecular contacts were quantified using Hirshfeld surface analysis and two-dimensional fingerprint plots, revealing the relative contributions of the contacts to the crystal packing to be H...H 41.7%, O...H/H...O 27.7%, C...H/H...C 17.0%, and S...H/H...S 7.5%.

Source: Acta Crystallographica Section E - November 10, 2023 Category: Chemistry Authors: Mammadova, G.Z. Yakovleva, E.D. Erokhin, P.P. Grigoriev, M.S. Atio ğ lu, Z. Azizova, A.N. Akkurt, M. Bhattarai, A. Tags: crystal structure disorder dimer hydrogen bonds Hirshfeld surface analysis research communications Source Type: research