Crystal structure and Hirshfeld surface analysis of 2-amino-4-(4-methoxyphenyl)-6-oxo-1-phenyl-1,4,5,6-tetrahydropyridine-3-carbonitrile

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Asadov K. A., Khrustalev V. N., Dobrokhotova E., AKKURT M., Huseynova A. T., Akobirshoeva A. A., ...More

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.78, pp.330-340, 2022 (ESCI)

• Publication Type: Article / Article
• Volume: 78
• Publication Date: 2022
• Doi Number: 10.1107/s205698902200175x
• Journal Name: ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
• Journal Indexes: Emerging Sources Citation Index (ESCI), Scopus
• Page Numbers: pp.330-340
• Keywords: crystal structure, tetrahydropyridine, hydrogen bonds, dimers, Hirshfeld surface analysis
• Erciyes University Affiliated: Yes

Abstract

The central tetrahydropyridine ring of the title compound, C19H17N3O2, adopts a screw-boat conformation. In the crystal, strong C-H center dot center dot center dot O and N-H center dot center dot center dot N hydrogen bonds form dimers with R-2(2)(14) and R-2(2)(12) ring motifs, respectively, between consecutive molecules along the c-axis direction. Intermolecular N-H center dot center dot center dot O and C-H center dot center dot center dot O hydrogen bonds connect these dimers, forming a three-dimensional network. C-H center dot center dot center dot pi interactions and pi-pi stacking interactions contribute to the stabilization of the molecular packing. A Hirshfeld surface analysis indicates that the contributions from the most prevalent interactions are H center dot center dot center dot H (47.1%), C center dot center dot center dot H/H center dot center dot center dot C (20.9%), O center dot center dot center dot H/H center dot center dot center dot O (15.3%) and N center dot center dot center dot H/H center dot center dot center dot N (11.4%).