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Bis(2,6-diamino-4-chloro-pyrimidin-1-ium) fumarate.

ABSTRACT: In the title salt, 2C4H6ClN4(+)·C4H2O4(2-), the complete fumarate dianion is generated by crystallographic inversion symmetry. The cation is essentially planar, with a maximum deviation of 0.018 (1) Å. In the anion, the carboxyl-ate group is twisted slightly away from the attached plane, the dihedral angle between the carboxyl-ate and (E)-but-2-ene planes being 12.78 (13)°. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms of the anion via a pair of N-H⋯O hydrogen bonds, forming an R2(2)(8) ring motif. In addition, another type of R2(2)(8) motif is formed by centrosymmetrically related pyrimidinium cations via N-H⋯N hydrogen bonds. These two combined motifs form a heterotetra-mer. The crystal structure is further stabilized by stong N-H⋯O, N-H⋯Cl and weak C-H⋯O hydrogen bonds, resulting a three-dimensional network.

SUBMITTER: Thanigaimani K

PROVIDER: S-EPMC3588928 | biostudies-literature | 2012 Dec

REPOSITORIES: biostudies-literature

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Bis(2,6-diamino-4-chloro-pyrimidin-1-ium) fumarate.

Thanigaimani Kaliyaperumal K Khalib Nuridayanti Che NC Farhadikoutenaei Abbas A Arshad Suhana S Razak Ibrahim Abdul IA

Acta crystallographica. Section E, Structure reports online 20121110 Pt 12

In the title salt, 2C4H6ClN4(+)·C4H2O4(2-), the complete fumarate dianion is generated by crystallographic inversion symmetry. The cation is essentially planar, with a maximum deviation of 0.018 (1) Å. In the anion, the carboxyl-ate group is twisted slightly away from the attached plane, the dihedral angle between the carboxyl-ate and (E)-but-2-ene planes being 12.78 (13)°. In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxyl-ate O atoms o ...[more]

PMID: 23476164

Similar Datasets

Supra-molecular inter-actions in 2,6-di-amino-4-chloro-pyrimidin-1-ium 5-chloro-salicylate and bis-(2,6-di-amino-4-chloro-pyrimidin-1-ium) naphthalene-1,5-di-sulfonate.

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