Synthesis, crystal structure and Hirshfeld surface analysis of 4-{(1E)-1-[(carbamothioylamino)imino]ethyl}phenyl propanoate

The title compound, C12H15N3O2S, adopts an E configuration with respect to the C=N bond. The propionate group adopts an antiperiplanar (ap) conformation. There are short intramolecular N — H...N and C — H...O contacts, forming S(5) and S(6) ring motifs, respectively. In the crystal, molecules are connected into ribbons extending parallel to [010] by pairs of N — H...S interactions, forming rings with R22(8) graph-set motifs, and by pairs of C — H...S interactions, where rings with the graph-set motif R21(7) are observed. The O atom of the carbonyl group is disordered over two positions, with a refined occupancy ratio of 0.27   (2):0.73   (2). The studied crystal consisted of two domains.

Source: Acta Crystallographica Section E - April 18, 2024 Category: Chemistry Authors: Madhan, S. NizamMohideen, M. Viswanathan, V. Karthik Ananth, M. Narasimhan, S. Tags: crystal structure thiosemicarbazone propionate hydrogen bonding Hirshfeld surface analysis two-dimensional fingerprint research communications Source Type: research