The three-dimensional arrangement of atoms in the hydrochloride salt of MDMA (ecstasy) has been determined using X-ray crystallography, revealing the crystal structure of this compound. The molecular formula is C11H15NO2.HCl. This structural information provides a precise atomic-level picture of the molecule, which is foundational for understanding its chemical properties and interactions.
The crystal structure of C20H26N2O was determined. It crystallizes in the orthorhombic space group P212121 with unit cell dimensions a=10.485, b=16.892, c=19.750 Å and eight molecules per unit cell. The structure refined to an R factor of 0.073. In the two crystallographically independent molecules, the seven-membered ring adopts a boat conformation. The mean plane through atoms C(5)-N(6)-C(19)-C(2) of the central isoquinuclidine tricyclic axis and the indole ring plane are inclined at 114.0° and 85.6° in molecules A and B, respectively. The structure is stabilized by an intramolecular hydrogen bond and van der Waals forces.