Conformation of cationic N,N-dimethylglycine in dimethylglycinium trifluoroacetate

Acta Crystallographica. Section C, Crystal Structure Communications
V H RodriguesA M Beja

Abstract

In the title compound, C(4)H(10)NO(2)(+).C(2)F(3)O(2)(-), the main N-C-COOH skeleton of the protonated amino acid is nearly planar. The C=O/C-N and C=O/O-H bonds are syn and the two methyl groups are gauche to the methylene H atoms. The conformation of the cation in the crystal is compared to that given by ab initio calculations (Hartree-Fock, self-consistent field molecular-orbital theory). The trifluoroacetate anion has the typical staggered conformation with usual bond distances and angles. The cation and anion form dimers through a strong O-H.O hydrogen bond which are further interconnected in infinite zigzag chains running parallel to the a axis by N-H.O bonds. Weaker C-H.O interactions involving the methyl groups and the carboxy O atoms of the cation occur between the chains.

Citations

Jan 1, 2010·Acta Crystallographica. Section E, Structure Reports Online·Madhukar Hemamalini, Hoong-Kun Fun
Mar 12, 2013·Acta Crystallographica. Section E, Structure Reports Online·Kaliyaperumal ThanigaimaniIbrahim Abdul Razak
Aug 2, 2012·Acta Crystallographica. Section C, Crystal Structure Communications·Vasily S Minkov, Elena V Boldyreva
May 6, 2010·Acta Crystallographica. Section C, Crystal Structure Communications·Tünde Tunyogi, Andrea Deák

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