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9-O-Ethyl-berberrubinium iodide monohydrate.

ABSTRACT:

In the title compound (systematic name

9-eth-oxy-10-meth-oxy-5,6-dihydro-1,3-dioxolo[4,5-g]isoquinolino-[3,2-a]isoquin-olin-7-ium iodide monohydrate), 2C(21)H(20)NO(4) (+)·2I(-)·H(2)O, two independent mol-ecules pack in the unit cell, where interactions between the molecules are stabilized by weak inter-molecular ?-? stacking inter-actions [centroid-centroid distances in the range 3.571?(4) to 3.815?(4)Å]. Inter-molecular C-H?O inter-actions are also observed. The iodide anions are disordered with occupancy ratios of 0.94?(1):0.06?(1) and 0.91?(1):0.09?(1). The cationic molecule is planar in structure with a small torsion resulting from the dihydropyridine ring.

SUBMITTER: Grundt P

PROVIDER: S-EPMC2983369 | biostudies-literature | 2010 Sep

REPOSITORIES: biostudies-literature

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9-O-Ethyl-berberrubinium iodide monohydrate.

Grundt Peter P Pernat Jennifer J Krivogorsky Bogdana B Halverson Melanie A MA Berry Steven M SM

Acta crystallographica. Section E, Structure reports online 20100918 Pt 10

<h4>In the title compound (systematic name</h4>9-eth-oxy-10-meth-oxy-5,6-dihydro-1,3-dioxolo[4,5-g]isoquinolino-[3,2-a]isoquin-olin-7-ium iodide monohydrate), 2C(21)H(20)NO(4) (+)·2I(-)·H(2)O, two independent mol-ecules pack in the unit cell, where interactions between the molecules are stabilized by weak inter-molecular π-π stacking inter-actions [centroid-centroid distances in the range 3.571 (4) to 3.815 (4)Å]. Inter-molecular C-H⋯O inter-actions are also observed. The iodide anions are disor ...[more]

PMID: 21587567

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