(E)-3-(1,3-Diphenyl-1H-pyrazol-4-yl)-1-(thiazol-2-yl)prop-2-en-1-one

The crystal structure of a heterocycles containing chalcone is reported.


Structure description
Chalcones commonly contain a C6-C3-C6 skeleton, of which C3 represents an �,�-unsaturated carbonyl (enone) group, and the two C6s represent phenyl groups attached to both ends of the enone group.Chalcones, which are secondary metabolites of plants, have been shown to possess diverse biological activities including anticancer (Ouyang et al., 2021), anti-diabetic (Welday Kahssay et al., 2021), anti-microbial (Henry et al. 2020), and antiviral (Fu et al., 2020).According to recent studies, heterocycles exhibit better physiological activity than phenyl groups, so research is actively underway to replace the phenyl groups of chalcone with heterocycles (Elkanzi et al., 2022).As a continuation of our research program in this area (Jeong et al., 2020;Shin et al., 2020), the title chalcone containing a heterocycle was designed and synthesized.
In the crystal, pairs of C-H� � �O hydrogen bonds generate inversion dimers with graph-set notation R 2 2 ( 22) and another pair of C-H� � �N hydrogen bonds link the dimers into chains propagating along [100] (Table 1, Fig. 2).
This mixture was poured into iced water (50 ml) and was acidified (pH = 3) with 3 N HCl solution to give a precipitate.Filtration and washing with water afforded the crude solid of the title compound (232 mg, 65%).Recrystallization of the solid from ethanol solution gave crystals which were suitable for X-ray diffraction.

Figure 1
The molecular structure of the title compound, showing displacement ellipsoids drawn at the 30% probability level.

Special details
Geometry.All esds (except the esd in the dihedral angle between two l.s.planes) are estimated using the full covariance matrix.The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry.An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s.planes.

Figure 2
Figure 2 Part of the crystal structure of the title compound, showing the weak C-H� � �O hydrogen bonds forming R 2 2 (22) dimers as blue lines.An additional pair of intermolecular hydrogen C-H� � �N bonds (yellow lines) link the dimers into a chain.

Table 2
Experimental details.