Crystal and mol-ecular structure of (2Z,5Z)-3-(2-meth-oxy-phen-yl)-2-[(2-meth-oxy-phen-yl)imino]-5-(4-nitro-benzyl-idene)thia-zolidin-4-one.

ABSTRACT: In the title compound, C₂₄H₁₉N₃O₅S, the thia-zole ring (r.m.s. deviation = 0.012?Å) displays a planar geometry and is surrounded by three fragments, two meth-oxy-phenyl and one nitro-phenyl. The thia-zole ring is almost in the same plane as the nitro-phenyl ring, making a dihedral angle of 20.92?(6)°. The two meth-oxy-phenyl groups are perpendicular to the thia-zole ring [dihedral angles of 79.29?(6) and 71.31?(7)° and make a dihedral angle of 68.59?(7)°. The mol-ecule exists in an Z,Z conformation with respect to the C=N imine bond. In the crystal, a series of C-H?N, C-H?O and C-H?S hydrogen bonds, augmented by several ?-?(ring) inter-actions, produce a three-dimensional architecture of mol-ecules stacked along the b-axis direction. The experimentally derived structure is compered with that calculated theoretically using DFT(B3YLP) methods.

SUBMITTER: Djafri A 

PROVIDER: S-EPMC5382610 | biostudies-literature | 2017 Apr

REPOSITORIES: biostudies-literature