2-({[(Pyridin-1-ium-2-ylmeth-yl)carbamo-yl]form-amido}-meth-yl)pyridin-1-ium bis-(3,5-di-carb-oxy-benzoate): crystal structure and Hirshfeld surface analysis.

ABSTRACT: The asymmetric unit of the title salt, C14H16N4O2 (2+)·2C9H5O6 (-), comprises half a dication, being located about a centre of inversion, and one anion, in a general position. The central C4N2O2 group of atoms in the dication are almost planar (r.m.s. deviation = 0.009 Å), and the carbonyl groups lie in an anti disposition to enable the formation of intra-molecular amide-N-H⋯O(carbon-yl) hydrogen bonds. To a first approximation, the pyridinium and amide N atoms lie to the same side of the mol-ecule [Npy-C-C-Namide torsion angle = 34.8 (2)°], and the anti pyridinium rings are approximately perpendicular to the central part of the mol-ecule [dihedral angle = 68.21 (8)°]. In the anion, one carboxyl-ate group is almost coplanar with the ring to which it is connected [Cben-Cben-Cq-O torsion ang

SUBMITTER: Jotani MM 

PROVIDER: S-EPMC4770948 | biostudies-literature | 2016 Feb

REPOSITORIES: biostudies-literature