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 connec...

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Bibliographic Details
Published in:Acta Crystallographica Section E: Crystallographic Communications
Main Authors: Sundarasamy Madhan, MohamedHanifa NizamMohideen, Vijayan Viswanathan, Mani Karthik Ananth, Srinivasan Narasimhan
Format: Article
Language:English
Published: International Union of Crystallography 2024-05-01
Subjects:
crystal structure
thiosemicarbazone
propionate
hydrogen bonding
hirshfeld surface analysis
two-dimensional fingerprint
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2056989024003177
Description
Summary: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.
ISSN:2056-9890

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