Crystal structure of a (carb-oxy-meth-yl)tri-ethyl-aza-nium bromide-2-(tri-ethyl-aza-n-ium-yl)acetate (1/1) hydrogen-bonded dimer

The crystal structure of a hydrogen-bonded dimer of (tri­ethyl­azaniumyl)­acetic acid and (tri­ethyl­azaniumyl)­acetate bromide features a carb­oxy­lic acid hydrogen atom that is engaged in an asymmetric hydrogen bond with the carboxyl­ate oxygen. The crystal also features intra­molecular C—H hydrog...

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Bibliographic Details
Published in:Acta crystallographica. Section E, Crystallographic communications Crystallographic communications, 2023-09, Vol.79 (Pt 9), p.800-803
Main Authors: Carlson, Faith M, Staples, Richard J, Biros, Shannon M
Format: Article
Language:English
Subjects:
Research Communications
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Summary:The crystal structure of a hydrogen-bonded dimer of (tri­ethyl­azaniumyl)­acetic acid and (tri­ethyl­azaniumyl)­acetate bromide features a carb­oxy­lic acid hydrogen atom that is engaged in an asymmetric hydrogen bond with the carboxyl­ate oxygen. The crystal also features intra­molecular C—H hydrogen bonds and a layer of bromide ions that is surrounded by alkyl groups. The title compound, C 8 H 18 NO 2 + ·Br − ·C 8 H 17 NO 2 , crystallizes as the bromide salt of a 50:50 mixture of (tri­ethyl­azaniumyl)­carb­oxy­lic acid and the zwitterionic (tri­ethyl­azaniumyl)­carboxyl­ate. The two organic entities are linked by a half-occupied bridging carb­oxy­lic acid hydrogen atom that is hydrogen-bonded to the carboxyl­ate group of the second mol­ecule. The tetra­lkyl­ammonium group adopts a nearly perfect tetra­hedral shape around the nitro­gen atom with bond lengths that agree with known values. The carb­oxy­lic acid/carboxyl­ate group is oriented anti to one of the ethyl groups on the ammonium group, and the carbonyl oxygen atom is engaged in intra­molecular C—H⋯O hydrogen bonds.
ISSN:2056-9890
2056-9890
DOI:10.1107/S2056989023006850