2-Amino-5-bromo-pyridinium 2-carb-oxy-benzoate.

ABSTRACT: The asymmetric unit of the title compound, C(5)H(6)BrN(2) (+)·C(8)H(5)O(4) (-), consists of two crystallographically independent 2-amino-5-bromo-pyridinium cations (A and B) and two 2-carb-oxy-benzoate anions (A and B). Each 2-amino-5-bromo-pyridinium cation is approximately planar, with a maximum deviation of 0.047?(1)?Å in cation A and 0.027?(1)?Å in cation B. The 2-amino-5-bromo-pyridinium unit in cation A is inclined at dihedral angles of 4.9?(3) and 2.2?(3)° with the phenyl rings of the A and B 2-carb-oxy-benzoate anions, respectively. The corresponding angles for cation B are 3.0?(3) and 5.6?(3)°. The mol-ecular structure is stabilized by an intra-molecular O-H?O hydrogen bond,which generates an S(7) ring motif. The cations and anions are linked via inter-molecular N-H?O and C-H?O hydrogen bonds, generating R(2) (2)(8) ring motifs. In the crystal packing, mol-ecules are linked into wave-like chains along [001] via adjacent ring motifs. Short inter-molecular distances between the phenyl and pyridine rings [3.613?(4) and 3.641?(4)?Å] indicate the existence of ?-? inter-actions. The crystal structure is a non-merohedral twin with a contribution of 0.271?(3) of the minor component.

SUBMITTER: Quah CK 

PROVIDER: S-EPMC3008123 | biostudies-literature | 2010 Aug

REPOSITORIES: biostudies-literature