{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["77(Pt 5)"],"submitter":["Naghiyev FN"],"funding":["RUDN University Strategic Academic Leadership Program","Baki Dövl\\#601;t Universiteti"],"pubmed_abstract":["In the mol-ecular structure of the title compound, C<sub>16</sub>H<sub>13</sub>Cl<sub>2</sub>N<sub>5</sub>, the 1,4-di-hydro-pyridine ring of the 1,3,4,8-tetra-hydro-2<i>H</i>-pyrido[1,2-<i>a</i>]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."],"journal":["Acta crystallographica. Section E, Crystallographic communications"],"pagination":["516-521"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC8100256"],"repository":["biostudies-literature"],"pubmed_title":["Crystal structure and Hirshfeld surface analysis of 6-amino-8-(2,6-di-chloro-phen-yl)-1,3,4,8-tetra-hydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-7,9-dicarbo-nitrile."],"pmcid":["PMC8100256"],"pubmed_authors":["Naghiyev FN","Akkurt M","Khrustalev VN","Tereshina TA","Akobirshoeva AA","Rzayev RM","Mamedov IG"],"additional_accession":[]},"is_claimable":false,"name":"Crystal structure and Hirshfeld surface analysis of 6-amino-8-(2,6-di-chloro-phen-yl)-1,3,4,8-tetra-hydro-2<i>H</i>-pyrido[1,2-<i>a</i>]pyrimidine-7,9-dicarbo-nitrile.","description":"In the mol-ecular structure of the title compound, C<sub>16</sub>H<sub>13</sub>Cl<sub>2</sub>N<sub>5</sub>, the 1,4-di-hydro-pyridine ring of the 1,3,4,8-tetra-hydro-2<i>H</i>-pyrido[1,2-<i>a</i>]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.","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 May","modification":"2026-04-19T03:18:54.157Z","creation":"2026-04-19T03:09:23.046Z"},"accession":"S-EPMC8100256","cross_references":{"pubmed":["34026256"],"doi":["10.1107/S2056989021003583"]}}