{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["68(Pt 7)"],"submitter":["Peuronen A"],"pubmed_abstract":["The title compound, C(18)H(28)N(5)O(2) (+)·I(-), was observed as a main product in an intended 1:1 reaction between 4-iodo-nitro-benzene and 1,4-diaza-bicyclo-[2.2.2]octane (DABCO). In the reaction, DABCO undergoes a ring opening to yield a quaternary salt of DABCO and 1-ethyl-4-(4-nitro-phen-yl)piperazine with an iodide anion. The crystal structure determination was carried out as no crystal structure had been previously reported in the investigations describing the corresponding reaction with 4-chloro-nitro-benze. Indeed, the crystal structure of the title compound confirms the mol-ecular composition proposed earlier for the analogous chloride salt. The cation conformation is similar to the previously reported dinitro analogue 1-{2-[4-(2,4-dinitro-phen-yl)piperazin-1-yl]eth-yl}-4-aza-1-azoniabicyclo-[2.2.2]octane chloride [Clegg et al. (2004 ▶). Acta Cryst. E60, o291-o293]. The crystal packing is dominated by cation⋯I(-) inter-actions in addition to weak inter-molecular C-H⋯O(2)N and C-H⋯N inter-actions between the cations."],"journal":["Acta crystallographica. Section E, Structure reports online"],"pagination":["o1986"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC3393262"],"repository":["biostudies-literature"],"pubmed_title":["1-{2-[4-(4-Nitro-phen-yl)piperazin-1-yl]eth-yl}-4-aza-1-azoniabicyclo-[2.2.2]octane iodide."],"pmcid":["PMC3393262"],"pubmed_authors":["Peuronen A","Lahtinen M"],"additional_accession":[]},"is_claimable":false,"name":"1-{2-[4-(4-Nitro-phen-yl)piperazin-1-yl]eth-yl}-4-aza-1-azoniabicyclo-[2.2.2]octane iodide.","description":"The title compound, C(18)H(28)N(5)O(2) (+)·I(-), was observed as a main product in an intended 1:1 reaction between 4-iodo-nitro-benzene and 1,4-diaza-bicyclo-[2.2.2]octane (DABCO). In the reaction, DABCO undergoes a ring opening to yield a quaternary salt of DABCO and 1-ethyl-4-(4-nitro-phen-yl)piperazine with an iodide anion. The crystal structure determination was carried out as no crystal structure had been previously reported in the investigations describing the corresponding reaction with 4-chloro-nitro-benze. Indeed, the crystal structure of the title compound confirms the mol-ecular composition proposed earlier for the analogous chloride salt. The cation conformation is similar to the previously reported dinitro analogue 1-{2-[4-(2,4-dinitro-phen-yl)piperazin-1-yl]eth-yl}-4-aza-1-azoniabicyclo-[2.2.2]octane chloride [Clegg et al. (2004 ▶). Acta Cryst. E60, o291-o293]. The crystal packing is dominated by cation⋯I(-) inter-actions in addition to weak inter-molecular C-H⋯O(2)N and C-H⋯N inter-actions between the cations.","dates":{"release":"2012-01-01T00:00:00Z","publication":"2012 Jul","modification":"2024-12-04T12:57:03.633Z","creation":"2019-03-27T00:55:26Z"},"accession":"S-EPMC3393262","cross_references":{"pubmed":["22807819"],"doi":["10.1107/S1600536812024531"]}}