Abstract
The asymmetric unit of the title molecular salt, C4H7N3O+·C7H5O6S−·H2O, contains a 5-sulfosalicylate anion, a creatininium cation and a water molecule of crystallization. The cation is protonated at the imidazole N atom and the anion is deprotonated at the sulfonic acid group. The creatininium is disordered over two sets of sites with refined site occupancies of 0.771 (3) and 0.229 (3). The benzene ring is approximately orthogonal to the disordered five-membered rings [dihedral angles of 89.7 (2) and 88.3 (8)° for the major and minor occupancy components, respectively]. In the crystal, the ions are connected through pairs of N—H...O hydrogen bonds, generating anR22(8) ring-motif. An intraionic O—H...O hydrogen bond generates anS(6) graph-set motif. Weak C—H...O contacts link the ions and water molecule into a two-dimensional network parallel to (001). The structure was refined as a two-component twin.
Highlights
The asymmetric unit of the title molecular salt, C4H7N3O+ÁC7H5O6SÀÁH2O, contains a 5-sulfosalicylate anion, a creatininium cation and a water molecule of crystallization
The ions are connected through pairs of N—HÁ Á ÁO hydrogen bonds, generating an R22(8) ring-motif
Structure description Creatine is extracted from several kinds of muscle and it is endogenously synthesized by the liver and pancreas in humans (Greenhaff et al, 1993; Walker, 1979)
Summary
Symmetry codes: (i) Àx þ 2; Ày þ 2; Àz þ 1; (ii) x þ 1; y; z; (iii) Àx þ 2; y À 12; Àz þ 32; (iv) x þ 1; Ày þ 32; z À 12. Minor component (C2B/N1B/C5B/N4B/C3B/O6B), a 5-sulfosalicylate anion and a water molecule in the asymmetric unit. The cation is protonated at the imidizole N atom and the anion is deprotonated at the sulfonic acid group. The benzene ring (C1–C6) is orthogonal to the major [dihedral angle of 89.7 (2)] and minor [dihedral angle of 88.3 (8)] components of the five-membered rings. Crystal data Chemical formula Mr Crystal system, space group Temperature (K) a, b, c (A ) () V (A 3) Z Radiation type (mmÀ1) Crystal size (mm). C4H7N3O+ÁC7H5O6SÀÁH2O 348.31 Monoclinic, P21/c 295 7.2459 (2), 15.5638 (4), 13.0774 (3) 90.100 (1) 1474.79 (7) 4 Cu K 2.42 0.15 Â 0.15 Â 0.10
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