Crystal structure and Hirshfeld surface analysis of (E)-3-[(4-fluoro-benzyl-idene)amino]-5-phenyl-thia-zolidin-2-iminium bromide.

ABSTRACT: In the cation of the title salt, C16H15FN3S+·Br-, the phenyl ring is disordered over two sets of sites with a refined occupancy ratio of 0.503?(4):0.497?(4). The mean plane of the thia-zolidine ring makes dihedral angles of 13.51?(14), 48.6?(3) and 76.5?(3)° with the fluoro-phenyl ring and the major- and minor-disorder components of the phenyl ring, respectively. The central thia-zolidine ring adopts an envelope conformation. In the crystal, centrosymmetrically related cations and anions are linked into dimeric units via N-H?Br hydrogen bonds, which are further connected by weak C-H?Br hydrogen bonds into chains parallel to [110]. Hirshfeld surface analysis and two-dimensional fingerprint plots indicate that the most important contributions to the crystal packing are from H?H (44.3%), Br?H/H?Br (16.8%), C?H/H?C (13.9%), F?H/H?F (10.3%) and S?H/H?S (3.8%) inter-actions.

SUBMITTER: Khalilov AN 

PROVIDER: S-EPMC6505598 | biostudies-literature | 2019 May

REPOSITORIES: biostudies-literature