Crystal structure of ethyl 3-amino-6-methyl-2-[(4-methyl-phen-yl)carbamo-yl]-4-[(E)-2-phenyl-ethen-yl]thieno[2,3-b]pyridine-5-carboxyl-ate monohydrate.

ABSTRACT: In the title mol-ecule, 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 intra-molecular 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 mol-ecule of crystallization. Electron density associated with an additional solvent mol-ecule 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).

SUBMITTER: Mague JT 

PROVIDER: S-EPMC4778809 | biostudies-literature | 2016 Mar

REPOSITORIES: biostudies-literature