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Redetermination of 2-[4-(2-hydroxy-ethyl)piperazin-1-ium-1-yl]ethanesul-fonate at 100 K.

ABSTRACT: The crystal structure of the title compound (common name HEPES), C(8)H(18)N(2)O(4)S, has been redetermined at 100 K in order to properly elucidate the protonation state of the HEPES molecule. The piperazine ring has a chair conformation and one of the N atoms in the ring is protonated, which was not previously reported [Gao, Yin, Yang, & Xue (2004). Acta Cryst. E60, o1328-o1329]. The change of protonation state of the nitrogen atom significantly affects the intermolecular interactions in the HEPES crystal. The structure is stabilized by N-H⋯O and O-H⋯O hydrogen bonds and ionic inter-actions, as the title compound in solid state is a zwitterion. HEPES mol-ecules pack in layers that are held together by ionic and weak inter-actions, while a hydrogen-bonded network connects the layers.

SUBMITTER: Sledz P 

PROVIDER: S-EPMC2971979 | biostudies-literature | 2009 Nov

REPOSITORIES: biostudies-literature

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Redetermination of 2-[4-(2-hydroxy-ethyl)piperazin-1-ium-1-yl]ethanesul-fonate at 100 K.

Sledz Pawel P   Minor Thomas T   Chruszcz Maksymilian M  

Acta crystallographica. Section E, Structure reports online 20091107 Pt 12

The crystal structure of the title compound (common name HEPES), C(8)H(18)N(2)O(4)S, has been redetermined at 100 K in order to properly elucidate the protonation state of the HEPES molecule. The piperazine ring has a chair conformation and one of the N atoms in the ring is protonated, which was not previously reported [Gao, Yin, Yang, & Xue (2004). Acta Cryst. E60, o1328-o1329]. The change of protonation state of the nitrogen atom significantly affects the intermolecular interactions in the HEP  ...[more]

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