{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["69(Pt 1)"],"submitter":["Rybakov VB"],"pubmed_abstract":["In the title salt, C15H16NO4(+.)Br3(-), classical intra-molecular O-H⋯O hydrogen bonds are found, which results in the co-planarity of the ester substituents with the quinolinium residue [C-C-C-O torsion angle = 1.0 (10)°]. The bromine anions are placed on both sides of heterocyclic cation and form Br⋯N contacts of 3.674 (9) and 3.860 (9) Å, which confirms the location of positive charge on the N atom. Non-classical inter-molecular C-H⋯Br inter-actions stabilize the three-dimensional crystal structure. Moreover, anion⋯π inter-actions are noted [Br⋯ring centroid range = 3.367 (9)-3.697 (9) Å]. The partly saturated heterocycle is disordered over two sofa conformations with occupancies in the ratio 0.56 (2):0.44 (2)."],"journal":["Acta crystallographica. Section E, Structure reports online"],"pagination":["o82"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC3588293"],"repository":["biostudies-literature"],"pubmed_title":["6-Eth-oxy-carbonyl-5,7-dihy-droxy-2,3-dihydro-1H-pyrido[3,2,1-ij]quinolinium tribromide."],"pmcid":["PMC3588293"],"pubmed_authors":["Shishkina SV","Rybakov VB","Chernenok IN","Ukrainets IV","Golik NY"],"additional_accession":[]},"is_claimable":false,"name":"6-Eth-oxy-carbonyl-5,7-dihy-droxy-2,3-dihydro-1H-pyrido[3,2,1-ij]quinolinium tribromide.","description":"In the title salt, C15H16NO4(+.)Br3(-), classical intra-molecular O-H⋯O hydrogen bonds are found, which results in the co-planarity of the ester substituents with the quinolinium residue [C-C-C-O torsion angle = 1.0 (10)°]. The bromine anions are placed on both sides of heterocyclic cation and form Br⋯N contacts of 3.674 (9) and 3.860 (9) Å, which confirms the location of positive charge on the N atom. Non-classical inter-molecular C-H⋯Br inter-actions stabilize the three-dimensional crystal structure. Moreover, anion⋯π inter-actions are noted [Br⋯ring centroid range = 3.367 (9)-3.697 (9) Å]. The partly saturated heterocycle is disordered over two sofa conformations with occupancies in the ratio 0.56 (2):0.44 (2).","dates":{"release":"2013-01-01T00:00:00Z","publication":"2013 Jan","modification":"2025-04-04T10:35:50.689Z","creation":"2019-03-27T01:05:36Z"},"accession":"S-EPMC3588293","cross_references":{"pubmed":["23476464"],"doi":["10.1107/S1600536812049276"]}}