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The title compound, (E)-1-(2-hydroxyphenyl)-3-(5-methylthiophen-2-yl)prop-2-en-1-one, is crystallized into a monoclinic crystal class with cell parameters a = 8.2530(5)Å, b = 13.1530(14)Å, c = 14.1570(11)Å, β = 125.579(6) and space group of P21/

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This paper reports on a newly synthesized compound (4-fluorophenyl)(2-(methylthio)thiophen-3-yl)methanone) which is crystallized into a monoclinic system with the space group of P21; the cell parameters are a = 5.4232(4)Å, b = 14.1405(6), c = 7.5318(4)Å, β = 94.198(5) and Z = 2. The structure is solved by a direct method and refined by full-matrix least squares on F 2 reduced to R1 = 0.0337, wR2 = 0.0806. Also, the crystal structure, molecules are stabilized by short C-H•••O and C-H•••F contacts.

Chalcones are the main component of some natural compounds. The title compound, 3-(2,5-dimethoxyphenyl)-1-(naphthalen-2-yl)prop-2-en-1-one, was synthesized and characterized. The compound (C21H18O3) crystallizes in the triclinic system with the space group of P-1 (no. 2), a = 7.7705(4) Å, b = 10.2634(6) Å, c = 11.2487(6) Å, α = 79.655(5)°, β = 81.500(5)°, γ = 68.039(5)°, V = 815.28(9) Å3, Z = 2, T = 293(2) K, μ(MoKα) = 0.086 mm-1, Dcalc = 1.297 g/cm3, 9126 reflections measured (4.318° ≤ 2Θ ≤ 52.728°), 3302 unique (Rint = 0.0466, Rsigma = 0.0528) which were used in all calculations. The final R1 was 0.0568 (I > 2σ(I)) and wR2 was 0.1667 (all data). The crystal structure is stabilized by both short C-H···O inter- and intra-molecular interactions. In addition, the crystal structure is reinforced by π-π interactions. Hirshfeld surface analysis confirmed the presence of C-H···O intermolecular interactions. The two-dimensional fingerprint plots are used to visualize the individual interactions present in the molecule. DFT calculations were performed to know the energy levels of the frontier molecular orbitals (HOMO-LUMO). The energy gap between the frontier molecular orbitals shows the kinetic stability of the molecule. The chemical reactive sites are observed by generating MEP surface. Non-covalent interactions (NCIs) are analyzed using reduced density gradient (RDG) analysis.