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Title: (1S)-1-phenylethanaminium 4-{[(1S,2S)-1-hydroxy-2,3-dihydro-1H,1'H-[2,2'-biinden]-2-yl]methyl}benzoate
Authors: Frampton, CS
Zhang, T
Scalabrino, GA
Frankish, N
Sheridan, H
Issue Date: 2012
Publisher: International Union of Crystallography
Citation: Acta Crystallographica Section C: Crystal Structure Communications, 68(8), 2012
Abstract: The title molecular salt, C8H12N+·C26H21O3-, contains a dimeric indane pharmacophore that demonstrates potent anti-inflammatory activity. The indane group of the anion exhibits some disorder about the [alpha]-C atom, which appears common to many structures containing this group. A model to account for the slight disorder was attempted, but this was deemed unsuccessful because applying bond-length constraints to all the bonds about the [alpha]-C atom led to instability in the refinement. The absolute configuration was determined crystallographically as S,S,S by anomalous dispersion methods with reference to both the Flack parameter and Bayesian statistics on Bijvoet differences. The configuration was also determined by an a priori knowledge of the absolute configuration of the (1S)-1-phenylethanaminium counter-ion. The molecules pack in the crystal structure to form an infinite two-dimensional hydrogen-bond network in the (100) plane of the unit cell.
Description: Copyright 2012 © International Union of Crystallography.
ISSN: 0108-2701
Appears in Collections:Dept of Mechanical Aerospace and Civil Engineering Research Papers

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