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


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Mague J. T. , AKKURT M. , Mohamed S. K. , Bakhite E. A. , Albayati M. R.

ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS, vol.72, pp.297-306, 2016 (Journal Indexed in ESCI) identifier identifier identifier

  • Publication Type: Article / Article
  • Volume: 72
  • Publication Date: 2016
  • Doi Number: 10.1107/s2056989016001341
  • Title of Journal : ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS
  • Page Numbers: pp.297-306

Abstract

In the title molecule, C27H25N3O3S center dot H2O, the dihedral angle between the planes of the thienyl ring and the pendant p-tolyl group is 39.25 (6)degrees, while that between the pyridine ring and the pendant phenyl ring is 44.37 (6)degrees. In addition, there is a slight twist in the bicyclic core, with a dihedral angle of 2.39 (4)degrees between the thienyl and pyridine rings. The conformation of the carbamoyl moiety is partially determined by an intramolecular N-H center dot center dot center dot O hydrogen bond. In the crystal, complementary N-H center dot center dot center dot O hydrogen bonds form dimers which are then associated into chains parallel to the c axis through O-H center dot center dot center dot 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).