TY  - JOUR
A1  - Tapmeyer, Lukas
A1  - Prill, Dragica
T1  - 6-Amino-2-iminiumyl-4-oxo-1,2,3,4-tetrahydropyrimidin-5-aminium sulfate monohydrate
T2  - IUCrData
N2  - The title compound, C4H9N5O2+·SO42−·H2O, is the monohydrate of the commercially available compound `C4H7N5O·H2SO4·xH2O'. It is obtained by reprecipitation of C4H7N5O·H2SO4·xH2O from dilute sodium hydroxide solution with dilute sulfuric acid. The crystal structure of anhydrous 2,4,5-tri­amino-1,6-di­hydro­pyrimidin-6-one sulfate is known, although called by the authors 5-amminium-6-amino-isocytosinium sulfate [Bieri et al. (1993[Bieri, J. H., Prewo, R. & Linden, A. (1993). Private communication (refcode HACDEU). CCDC, Cambridge, England]). Private communication (refcode HACDEU). CCDC, Cambridge, England]. In the structure, the sulfate group is deprotonated, whereas one of the amino groups is protonated (R2C—NH3+) and one is rearranged to a protonated imine group (R2C=NH2+). This arrangement is very similar to the known crystal structure of the anhydrate. Several tautomeric forms of the investigated mol­ecule are possible, which leads to questionable proton attributions. The measured data allowed the location of all hydrogen atoms from the residual electron density. In the crystal, ions and water mol­ecules are linked into a three-dimensional network by N—H⋯O and O—H⋯O hydrogen bonds.
KW  - crystal structure
KW  - triaminodihydropyrimidinone
KW  - hydrogen bonds
Y1  - 2019
UR  - http://publikationen.ub.uni-frankfurt.de/frontdoor/index/index/docId/75806
UR  - https://nbn-resolving.org/urn:nbn:de:hebis:30:3-758068
SN  - 2414-3146
VL  - 4
IS  - 5, x190689
PB  - International Union of Crystallography
CY  - Chester
ER  -