Crystal structures of (5RS)-(Z)-4-[5-(furan-2-yl)-3-phenyl-4,5-di-hydro-1H-pyrazol-1-yl]-4-oxobut-2-enoic acid and (5RS)-(Z)-4-[5-(furan-2-yl)-3-(thio-phen-2-yl)-4,5-di-hydro-1H-pyrazol-1-yl]-4-oxobut-2-enoic acid.

ABSTRACT: The title compounds, C₁₇H₁₄N₂O₄ (I) and C₁₅H₁₂N₂O₄S (II), possess very similar mol-ecular geometries. In both mol-ecules, the central 1,3,5-tris-ubstituted di-hydro-pyrazole ring adopts an envelope conformation. The oxobutenoic acid fragment has an almost planar Z conformation [r.m.s. deviations of 0.049 and 0.022 Å, respectively, for (I) and (II)] which is determined by the both bond conjugation and the strong intra-molecular O-H⋯O hydrogen bond. The substituents in positions 1 and 3 of the di-hydro-pyrazole ring [oxobutenoic acid and phenyl in (I) and oxobutenoic acid and thienyl in (II)] are nearly coplanar with its basal plane [the corresponding dihedral angles are 6.14 (9) and 2.22 (11)° in

SUBMITTER: Borisova KK 

PROVIDER: S-EPMC5095832 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature