Structure of ibogaine

Abstract

12-Methoxyibogamine, C20H26N2O3 M1=310.4, orthorhombic, P212121, a = 10.485 (5), b = 16.892 (8), c = 19.750 (6) A, V = 3498 (2) A3, Z = 8, Dx = 1.18 Mg m-3, A(Mo Ka) = 0.7107 A, u = 0.068mm, F(000) = 1344, T = 293 K, R = 0.073 for 2002 observed reflections and 422 refined parameters. There are two crystallographically independent molecules. In both molecules A and B the seven-membered ring has a boat conformation. The mean planes through the C(5)-N(6)-C(19)-C(2) atoms of the central axis of the isoquinuclidine tricyclic structure and the indole ring are inclined to each other at angles of 114.0 (2) and 85.6 (2) for molecules A and B respectively. The crystal structure is stabilized by one intramolecular hydrogen bond [N(16B - H --O (1A) (1+x,y,z) = 3.150 (8) A] and by van der Waals forces.

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