(2E)-1-(5-Bromothiophen-2-yl)-3-(4-chlorophenyl)prop-2-en-1-one

In the title compound, C13H8BrClOS, the thiophene and phenyl rings are inclined by 40.69 (11)° to each other. The crystal structure is characterized by C—H⋯π interactions, which link the molecules into broad layers parallel to (100). Short Br⋯Cl contacts [3.698 (1) Å] link these layers along [100].

In the title compound, C 13 H 8 BrClOS, the thiophene and phenyl rings are inclined by 40.69 (11) to each other. The crystal structure is characterized by C-HÁ Á Á interactions, which link the molecules into broad layers parallel to (100). Short BrÁ Á ÁCl contacts [3.698 (1) Å ] link these layers along [100].

Devaru Comment
Chalcones are alpha beta unsaturated ketones, widely distributed in nature and are extensively studied for their biological activity (Chun et al., 2001;Horng et al., 2003;Lopez et al., 2001;Mei et al., 2003). We report here the crystal structure of a bromo derivative of hetero aryl chalcone which has shown aldose reductase inhibition in the virtual screening study conducted by us.

Refinement
All H atoms were positioned geometrically, with C-H = 0.93 Å for aromatic H and refined using a riding model with U iso (H) = 1.2U eq (C) for aromatic H.

Computing details
Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).  The molecular structure of the title compound. Displacement ellipsoids are drawn at the 50% probability level.  Special details Geometry. All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes. Refinement. Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The threshold expression of F 2 > 2σ(F 2 ) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 )
x y z U iso */U eq