Structures from powders: Bupropion hydrochloride

The crystal structure of bupropion hydrochloride, 1, was fully characterized from powdered crystalline samples, using the ab-initio XRPD technique and a global optimization strategy (simulated annealing), adopting, as starting model, the already known molecular structure of its ethanol solvate, 2. Bupropion hydrochloride crystallizes as a racemate in monoclinic system, space group P21/c with Z = 4, a = 14.3406(3) Å, b = 8.7564(2) Å, c = 11.8801(2) Å, β = 78.025(2)°, V = 1459.34(5) Å3. In the crystals of 1 the molecules interact via strong NH⋯Cl contacts, generating dimeric entities with μ-Cl ions. Further stabilizing contacts, of the CH⋯O are at work, but differently organized in the 1 and 2 phases. The thermal behaviour of the product was assessed by differential scanning calorimetry.