caa a22 4500 463184203 CHVBK 20180406164847.0 cr unu---uuuuu 170326e20070901xx s 000 0 eng 10.1007/s10870-007-9216-7 doi (NATIONALLICENCE)springer-10.1007/s10870-007-9216-7 Hydrogen Bonding Patterns in 2,6-diamino-4-oxopyrimidinium Sulfosalicylate Monohydrate [Elektronische Daten] [Annamalai Subashini, P. Muthiah, Gabriele Bocelli, Andrea Cantoni] The title compound, [C4H7N4O+, C7H5O6S−.H2O] contains one 2, 6-diamino-4-oxopyrimidinium cation, one sulfosalicylate anion and a water molecule. The crystal structure was determined by single crystal X-ray diffraction. This compound crystallized in the orthorhombic system; space group Pna21 with the unit cell parameters a=13.402(3)Å, b=16. 221(3)Å, c=6.714(2)Å, V=1459.6(6), Z=4. The sulfonic acid group has protonated the aminopyrimidine moiety. The protonated N1 atom and N4 amino group are hydrogen bonded to the keto group (O1) of the neighbouring pyrimidine forming a six-membered ring with graph-set notation R2 1(6) and a supramolecular chain along the c-axis. This supramolecular chain is further strengthened by one of the sulfonate oxygen atoms (O3), bridging the pyrimidines via hydrogen bonded rings, R 3 2(10) involving N(3)-H(3)···O(3) and N(2)-H(2B)···O(3) hydrogen bonds. The other two oxygen atoms of the sulfonate groups are bridged by water molecules via O-H···O hydrogen bonds constituting a supramolecular chain. The water molecule also acts as hydrogen bond acceptor with respect to the carboxyl group. Springer Science+Business Media, LLC, 2007 Pyrimidine nationallicence Cyclic motif nationallicence Amine-sulfonate interactions nationallicence Hydrogen bonding nationallicence Subashini Annamalai School of Chemistry, Bharathidasan University, 620 024, Tiruchirappalli, India aut Muthiah P. School of Chemistry, Bharathidasan University, 620 024, Tiruchirappalli, India aut Bocelli Gabriele IMEM-CNR, Parco Area delle Scienze- 37a, 43010, Fontanini Parma, Italy aut Cantoni Andrea IMEM-CNR, Parco Area delle Scienze- 37a, 43010, Fontanini Parma, Italy aut Journal of Chemical Crystallography Springer US; http://www.springer-ny.com 37/9(2007-09-01), 597-600 1074-1542 37:9<597 2007 37 10870 https://doi.org/10.1007/s10870-007-9216-7 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10870-007-9216-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Subashini Annamalai School of Chemistry, Bharathidasan University, 620 024, Tiruchirappalli, India aut NATIONALLICENCE 700 1- Muthiah P. School of Chemistry, Bharathidasan University, 620 024, Tiruchirappalli, India aut NATIONALLICENCE 700 1- Bocelli Gabriele IMEM-CNR, Parco Area delle Scienze- 37a, 43010, Fontanini Parma, Italy aut NATIONALLICENCE 700 1- Cantoni Andrea IMEM-CNR, Parco Area delle Scienze- 37a, 43010, Fontanini Parma, Italy aut NATIONALLICENCE 773 0- Journal of Chemical Crystallography Springer US; http://www.springer-ny.com 37/9(2007-09-01), 597-600 1074-1542 37:9<597 2007 37 10870 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer