Crystal structure of ethyl 3-amino-6-methyl-2-[(4-methylphenyl)carbamoyl]-4-[(E)-2-phenylethenyl]thieno[2,3-b]pyridine-5-carboxylate monohydrate

• Main Authors: Joel T. Mague, Mehmet Akkurt, Shaaban K. Mohamed, Etify A. Bakhite, Mustafa R. Albayati
• Format: Article
• Language: English
• Published: International Union of Crystallography 2016-03-01
• Series: Acta Crystallographica Section E: Crystallographic Communications
• Subjects: crystal structure; thienyl ring; pyridine ring; dimer; PLATON SQUEEZE
• Online Access: http://scripts.iucr.org/cgi-bin/paper?S2056989016001341

In the title molecule, C27H25N3O3S·H2O, the dihedral angle between the planes of the thienyl ring and the pendant p-tolyl group is 39.25 (6)°, while that between the pyridine ring and the pendant phenyl ring is 44.37 (6)°. In addition, there is a slight twist in the bicyclic core, with a dihedral angle of 2.39 (4)° between the thienyl and pyridine rings. The conformation of the carbamoyl moiety is partially determined by an intramolecular N—H...O hydrogen bond. In the crystal, complementary N—H...O hydrogen bonds form dimers which are then associated into chains parallel to the c axis through O—H...N hydrogen bonds involving the water molecule of crystallization. Electron density associated with an additional solvent molecule of partial occupancy and disordered about a twofold axis was removed with the SQUEEZE procedure in PLATON [Spek (2015). Acta Cryst. C71, 9–18]. The given chemical formula and other crystal data do not take into account the unknown solvent molecule(s).