Crystal structure and Hirshfeld surface analysis of 2,4-diamino-6-[(1<i>Z</i>,3<i>E</i>)-1-cyano-2,4-diphenylpenta-1,3-dien-1-yl]pyridine-3,5-dicarbonitrile monohydrate

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Mamedov I. G., Khrustalev V. N., AKKURT M., Kerimli F. S., Bhattarai A., Khalilov A. N., ...More

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.80, pp.495-500, 2024 (ESCI)

• Publication Type: Article / Article
• Volume: 80
• Publication Date: 2024
• Doi Number: 10.1107/s2056989024002962
• Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
• Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
• Page Numbers: pp.495-500
• Erciyes University Affiliated: Yes

Abstract

The asymmetric unit of the title compound, C25H18N6 center dot H2O, comproses two molecules (I and II), together with a water molecule. The terminal phenyl groups attached to the methyl groups of the molecules I and II do not overlap completely, but are approximately perpendicular. In the crystal, the molecules are connected by N-H center dot center dot center dot N, C-H center dot center dot center dot N, O-H center dot center dot center dot N and N-H center dot center dot center dot O hydrogen bonds with each other directly and through water molecules, forming layers parallel to the (001) plane. C-H center dot center dot center dot pi. interactions between these layers ensure the cohesion of the crystal structure. A Hirshfeld surface analysis indicates that H center dot center dot center dot H (39.1% for molecule I; 40.0% for molecule II), C center dot center dot center dot H/H center dot center dot center dot C (26.6% for molecule I and 25.8% for molecule II) and N center dot center dot center dot H/H center dot center dot center dot N (24.3% for molecules I and II) interactions are the most important contributors to the crystal packing.