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

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Naghiyev F. N., Khrustalev V. N., AKKURT M., Mamedov H. M., Bhattarai A., Khalilov A. N., ...More

Acta Crystallographica Section E: Crystallographic Communications, vol.80, no.Pt 3, pp.325-329, 2024 (ESCI)

• Publication Type: Article / Article
• Volume: 80 Issue: Pt 3
• Publication Date: 2024
• Doi Number: 10.1107/s2056989024001658
• Journal Name: Acta Crystallographica Section E: Crystallographic Communications
• Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
• Page Numbers: pp.325-329
• Keywords: crystal structure, hydrogen bonds, heterocycle, Hirshfeld surface analysis
• Erciyes University Affiliated: Yes

Abstract

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 (104) plane. In addition, C S. . .π and C 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.