Crystal structure and Hirshfeld surface analysis of 2-amino-4-meth-oxy-6-methyl-pyrimidinium 2-hy-droxy-benzoate

Acta Crystallogr E Crystallogr Commun. 2017 Aug 8;73(Pt 9):1305-1307. doi: 10.1107/S2056989017011252. eCollection 2017 Sep 1.

Abstract

In the title mol-ecular salt, C6H10N3O+·C7H5O3-, the cation is protonated at the N atom lying between the amine and methyl substituents and the dihedral angle between the carboxyl group and its attached ring in the anion is 4.0 (2)°. The anion features an intra-molecular O-H⋯O hydrogen bond, which closes an S(6) ring. The cation and anion are linked by two N-H⋯O hydrogen bonds [R22(8) motif] to generate an ion pair in which the dihedral angle between the aromatic rings is 8.34 (9)°. Crystal symmetry relates two ion pairs bridged by further N-H⋯O hydrogen bonds into a tetra-meric DDAA array. The tetra-mers are linked by pairs of C-H⋯O hydrogen bonds to generate [100] chains. Hirshfeld surface and fingerprint plot analyses are presented.

Keywords: Hirshfeld surface analysis; crystal structure; hydrogen bonding.

Grants and funding

This work was funded by Department of Science and Technology (DST-SERB) grant SB/FT/CS-058/2013 to PS and KB.