3-(1H-Imidazol-1-yl)propanaminium picrate.

ABSTRACT: IN THE TITLE SALT [SYSTEMATIC NAME: 3-(1H-imidazol-1-yl)propanaminium 2,4,6-tri-nitro-phenolate], C6H12N3 (+)·C6H2N3O7 (-), there are five independent cation-anion pairs (A, B, C, D, E) in the asymmetric unit. In the cation, the ammonium group is protonated with the amino-propyl group nearly at right angles to the mean plane of the imidazole ring showing C-N-C-C torsion angles ranging from 79.6?(2) to 99.79?(19)° in the five cations. The nitro groups in the anion are twisted from the benzene mean plane with maximum dihedral angles subtended by nitro substituents ortho to the phenolate O atom of 26.0?(2) and 37.3?(7) (A), 28.9?(5) and 35.3?(1) (B), 34.7?(7) and 36.9?(7) (C), 14.7?(4) and 36.9?(2) (D) and 33.1?(1) and 35.4?(3)° (E). In contrast, the nitro groups in the para positions lie much closer to the aromatic ring plane, subtending dihedral angles of 1.8?(3) (A), 3.5?(3) (B), 6.03 (C), 2.1?(3) (D) and 7.7?(1)° (E). Disorder is observed for one O atom of an ortho nitro group in anion D with an occupancy ratio of 0.53?(5):0.47?(5). In the crystal, N-H?O cation-anion and N-H?N cation-cation hydrogen bonds are observed, linking the ions into chains along [010]. In addition, weak C-H?O cation-anion inter-actions occur.

SUBMITTER: Yamuna TS 

PROVIDER: S-EPMC3790432 | biostudies-other | 2013

REPOSITORIES: biostudies-other