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2-(Tri-methyl-aza-nium-yl)ethyl hydrogen phosphate (phospho-choline) mono-hydrate.

ABSTRACT: In the crystal structure of the title compound, C5H14NO4P·H2O, the zwitterionic phospho-choline mol-ecules are connected by an O-H?O hydrogen bond between the phosphate groups, forming a zigzag chain along the b-axis direction. The chains are further connected through O-H?O hydrogen bonds involving water mol-ecules, forming a layer parallel to (101). Three and one C-H?O inter-actions are also observed in the layer and between the layers, respectively. The conformation of the N-C-C-O backbone is gauche with a torsion angle of -75.8?(2)°

SUBMITTER: Nikawa Y

PROVIDER: S-EPMC4011268 | biostudies-other | 2014 May

REPOSITORIES: biostudies-other

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2-(Tri-methyl-aza-nium-yl)ethyl hydrogen phosphate (phospho-choline) mono-hydrate.

Nikawa Yohsuke Y Fujita Kyoko K Noguchi Keiichi K Ohno Hiroyuki H

Acta crystallographica. Section E, Structure reports online 20140412 Pt 5

In the crystal structure of the title compound, C5H14NO4P·H2O, the zwitterionic phospho-choline mol-ecules are connected by an O-H⋯O hydrogen bond between the phosphate groups, forming a zigzag chain along the b-axis direction. The chains are further connected through O-H⋯O hydrogen bonds involving water mol-ecules, forming a layer parallel to (101). Three and one C-H⋯O inter-actions are also observed in the layer and between the layers, respectively. The conformation of the N-C-C-O backbone is ...[more]

PMID: 24860357

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