Abstract
The crystal and molecular structures of two ligands for the benzodiazepine (BZ) receptor, t-butyl β-carboline-3-carboxylate, I (C16H16N2O2), and 2-(methoxycarbonyl)canthin-6-one, II (C16H10N2O3), are reported. The t-butyl β-carboline compound has high affinity for the receptor and is an antagonist; in contrast, the canthin-6-one has a 10-fold lower affinity for the receptor and no determinable in vivo activity. The space group for I is P21/c with a = 11.756(1), b = 11.2324(8), c = 11.964(1) Å, and β = 105.99(1)°. For II, the space group is also P21/c with a = 9.317(1), b = 7.964(1), c = 17.180(3) Å, and β = 104.173(7)°. The orientation of the alkyl-carboxylate side chain is different in the two molecules and may be related to the difference in affinity and in vivo activity of the ligands. In addition, the packing arrangements in the two structures are dominated by π-stacking interactions; and, in the case of the t-butyl compound, by hydrogen bonding.
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