AI Article Synopsis
- The molecular salt C(8)H(12)N(+)·C(26)H(21)O(3)(-) features a dimeric indane structure known for its strong anti-inflammatory properties.
- The indane group shows slight disorder around the α-C atom, a phenomenon commonly seen in similar structures, and attempts to model this disorder were unsuccessful due to instability in bond-length refinements.
- Crystallographic analysis confirmed the absolute configuration as S,S,S, utilizing methods like anomalous dispersion and Bayesian statistics, and the molecules form a continuous two-dimensional hydrogen-bond network in the crystal structure.
Article Abstract
The title molecular salt, C(8)H(12)N(+)·C(26)H(21)O(3)(-), contains a dimeric indane pharmacophore that demonstrates potent anti-inflammatory activity. The indane group of the anion exhibits some disorder about the α-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 α-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.
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| http://dx.doi.org/10.1107/S0108270112031265 | DOI Listing |
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