Abstract

N-methylpiperidine betaine crystallized either as anhydrous or monohydrate. The crystal of the anhydrous form are monoclinic, space group C2/c, a=18.512(2) Å, b=11.3017(10) Å, c=9.2212(10) Å, β=118.48(1)o. The molecule in crystals has a conformation with the N+ ⋯O intermolecular distance of ca. 2.90 Å. Structures of isolated molecule optimized with BLYP and MP2 methods are very similar to this observed in the crystal.

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