Crystal structure of (2E)-1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)prop-2-en-1-one

Abstract

The compound, C₁₆H₁₄O₃, (except H atoms) is almost planar [r.m.s. deviations for all non-H atoms = 0.001 Å] and the dihedral angle between the aromatic rings is 9.35 (7)°. In the crystal, molecules are linked by intermolecular O—H···O and C—H···O hydrogen bonds, forming a three-dimensional network structure. Furthermore, a weak π-π stacking interactions [centroid-to-centroid distance = 3.7055 (9) Å] contributes to the stabilization of the molecular packing. Crystal Data for C₁₆H₁₄O₃ (M = 254.27 g/mol): Orthorhombic, space group Pbca (no. 61), a = 13.4563(16) Å, b = 11.4986(14) Å, c = 16.720(2) Å, V = 2587.1(5) Å³, Z = 8, T = 296(2) K, μ(MoKα) = 0.090 mm^-1, D_calc = 1.306 g/cm³, 61402 reflections measured (4.88° ≤ 2Θ ≤ 56.76°), 3240 unique (R_int = 0.0334, R_sigma = 0.0120) which were used in all calculations. The final R₁ was 0.0438 (I≥2σ(I)) and wR₂ was 0.1228 (all data).