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Crystal structure and Hirshfeld surface analysis of 6-imino-8-(4-methyl-phen-yl)-1,3,4,6-tetra-hydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbo-nitrile.

ABSTRACT: In the ten-membered 1,3,4,6-tetra-hydro-2H-pyrido[1,2-a]pyrimidine ring system of the title compound, C₁₇H₁₅N₅, the 1,2-di-hydro-pyridine ring is essentially planar (r.m.s. deviation = 0.001 Å), while the 1,3-diazinane ring has a distorted twist-boat conformation. In the crystal, mol-ecules are linked by N-H⋯N and C-H⋯N hydrogen bonds, forming a three-dimensional network. In addition, C-H⋯π inter-actions form layers parallel to the (100) plane. Thus, crystal-structure cohesion is ensured. According to a Hirshfeld surface study, H⋯H (40.4%), N⋯H/H⋯N (28.6%) and C⋯H/H⋯C (24.1%) inter-actions are the most important contributors to the crystal packing.

SUBMITTER: Naghiyev FN

PROVIDER: S-EPMC10993597 | biostudies-literature | 2024 Mar

REPOSITORIES: biostudies-literature

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Crystal structure and Hirshfeld surface analysis of 6-imino-8-(4-methyl-phen-yl)-1,3,4,6-tetra-hydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbo-nitrile.

Naghiyev Farid N FN Khrustalev Victor N VN Akkurt Mehmet M Dobrokhotova Ekaterina V EV Bhattarai Ajaya A Khalilov Ali N AN Mamedov İbrahim G İG

Acta crystallographica. Section E, Crystallographic communications 20240321 Pt 4

In the ten-membered 1,3,4,6-tetra-hydro-2H-pyrido[1,2-a]pyrimidine ring system of the title compound, C17H15N5, the 1,2-di-hydro-pyridine ring is essentially planar (r.m.s. deviation = 0.001 Å), while the 1,3-diazinane ring has a distorted twist-boat conformation. In the crystal, mol-ecules are linked by N-H⋯N and C-H⋯N hydrogen bonds, forming a three-dimensional network. In addition, C-H⋯π inter-actions form layers parallel to the (100) plane. Thus ...[more]

PMID: 38584730

Similar Datasets

Crystal structure and Hirshfeld surface analysis of 6-amino-8-phenyl-1,3,4,8-tetra-hydro-2H-pyrido[1,2-a]pyrimidine-7,9-dicarbo-nitrile.

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Project description:In the mol-ecular structure of the title compound, C16H13Cl2N5, the 1,4-di-hydro-pyridine ring of the 1,3,4,8-tetra-hydro-2H-pyrido[1,2-a]pyrimidine ring system adopts a screw-boat conformation, while the 1,3-diazinane ring is puckered. In the crystal, inter-molecular N-H⋯N and C-H⋯N hydrogen bonds form mol-ecular sheets parallel to the (110) and (10) planes, crossing each other. Adjacent mol-ecules are further linked by C-H⋯π inter-actions, which form zigzag chains propagating parallel to [100]. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from N⋯H/H⋯N (28.4%), H⋯H (24.5%), C⋯H/H⋯C (21.4%) and Cl⋯H/H⋯Cl (16.1%) contacts.

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