Crystal structure and Hirshfeld surface analysis of 4-oxo-3-phenyl-2-sulfanylidene-5-(thiophen-2-yl)-3,4,7,8,9,10-hexahydro-2H-pyrido[1,6-a:2,3-d ′ ]dipyrimidine-6-carbonitrile

In the title compound, C21H15N5OS2, molecular pairs are linked by N — H...N hydrogen bonds along the c-axis direction and C — H...S and C — H...O hydrogen bonds along the b-axis direction, with R22(12) and R22(16) motifs, respectively, thus forming layers parallel to the (10\overline{4}) plane. In addition, C=S... π and C[triple-bond]N... π interactions between the layers ensure crystal cohesion. The Hirshfeld surface analysis indicates that the major contributions to the crystal packing are H...H (43.0%), C...H/H...C (16.9%), N...H/H...N (11.3%) and S...H/H...S (10.9%) interactions.

Source: Acta Crystallographica Section E - February 20, 2024 Category: Chemistry Authors: Naghiyev, F.N. Khrustalev, V.N. Akkurt, M. Mamedov, H.M. Bhattarai, A. Khalilov, A.N. Mamedov, İ .G. Tags: crystal structure hydrogen bonds heterocycle Hirshfeld surface analysis research communications Source Type: research