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 additio...

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Bibliographic Details
Published in:Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2024-03, Vol.80 (3), p.325-329
Main Authors: Farid N. Naghiyev, Victor N. Khrustalev, Mehmet Akkurt, Huseyn M. Mamedov, Ajaya Bhattarai, Ali N. Khalilov, İbrahim G. Mamedov
Format: Article
Language:English
Subjects:
crystal structure
heterocycle
hirshfeld surface analysis
hydrogen bonds
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Summary: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.
ISSN:2056-9890
DOI:10.1107/S2056989024001658