Crystal structure and Hirshfeld surface analysis of a pyridiniminium bromide salt: 1-[2-(adamantan-1-yl)-2-oxoeth-yl]pyridin-4-iminium bromide.

ABSTRACT: In the cation of the title salt, C₁₇H₂₃N₂O⁺·Br^-, the adamantyl moiety and the pyridiniminium ring are inclined to the ketone bridge by torsion angles of -78.1?(2) (C-C-C=O) and 58.3?(2)° (C-C-N-C), respectively, and the ketone bridge has a C-C-C-N torsion angle of 174.80?(15)°. In the crystal, the cations are connected into chains parallel to the c axis by C-H?O hydrogen bonds. The chains are further linked into layers parallel to the bc plane by N-H?Br and C-H?Br hydrogen bonds, C-H?? inter-actions and ?-? stacking inter-actions [centroid-to-centroid distance = 3.5657?(11)?Å]. A Hirshfeld surface analysis, which comprises the d_norm surface, electrostatic potential map and two-dimensional fingerprint plots, was carried out to verify the contribution of the various inter-molecular inter-actions.

SUBMITTER: Kwong HC 

PROVIDER: S-EPMC6038631 | biostudies-literature | 2018 Jul

REPOSITORIES: biostudies-literature