4-(Naphthalene-2-carboxamido)-pyridin-1-ium thio-cyanate-N-(pyridin-4-yl)naphthalene-2-carboxamide (1/1).

ABSTRACT: The asymmetric unit of the title compound, C(16)H(13)N(2)O(+)·NCS(-)·C(16)H(12)N(2)O, contains two N-(pyridin-4-yl)naphthalene-2-carboxamide mol-ecules, both are partially protonated in the pyridine moiety, i.e. the H atom attached to the pyridine N atom is partially occupied with an occupancy factor of 0.61?(3) and 0.39?(3), respectively. In the crystal, protonated and neutral N-(pyridin-4-yl)naphthalene-2-carboxamide mol-ecules are linked by N-H?N hydrogen bonding; the thio-cyanate counter-ion links with both protonated and neutral N-(pyridin-4-yl)naphthalene-2-carboxamide mol-ecules via N-H?S and N-H?N hydrogen bonding. The dihedral angles between the pyridine ring and naphthalene ring systems are 11.33?(6) and 9.51?(6)°, respectively. ?-? stacking is observed in the crystal structure, the shortest centroid-centroid distance being 3.5929?(8)?Å. The crystal structure was determined from a nonmerohedral twin {ratio of the twin components = 0.357?(1):0.643?(1) and twin law [-100 0-10 -101]}.

SUBMITTER: Saeed S 

PROVIDER: S-EPMC3470361 | biostudies-other | 2012 Oct

REPOSITORIES: biostudies-other