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6-Eth-oxy-carbonyl-5,7-dihy-droxy-2,3-dihydro-1H-pyrido[3,2,1-ij]quinolinium tribromide.

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?? 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).

SUBMITTER: Rybakov VB

PROVIDER: S-EPMC3588293 | biostudies-other | 2013 Jan

REPOSITORIES: biostudies-other

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6-Eth-oxy-carbonyl-5,7-dihy-droxy-2,3-dihydro-1H-pyrido[3,2,1-ij]quinolinium tribromide.

Rybakov Victor B VB Shishkina Svitlana V SV Ukrainets Igor V IV Golik Nikolai Yu NY Chernenok Igor N IN

Acta crystallographica. Section E, Structure reports online 20121215 Pt 1

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 str ...[more]

PMID: 23476464

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