In the title structure, C16H16N2O3, the benzene rings are in a trans configuration with respect to the azo double bond and the mol­ecule is essentially planar.

Key indicatorsSingle-crystal X-ray study T = 296 K Mean (C-C) = 0.002 Å R factor = 0.038 wR factor = 0.111 Data-to-parameter ratio = 15.9For details of how these key indicators were automatically derived from the article, see A view of (I), showing the atom-numbering scheme and 50% probability displacement ellipsoids. A dashed line indicates the intramolecular hydrogen bond. organic papers

The title compound, C22H10N4O2, has been designed and synthesized as a precursor of dye pigments.

The Schiff base compound, C12H7N2O2F3S, has been synthesized and characterized by IR, UV-Vis, 1H-NMR, 13C-NMR and single-crystal X-ray diffraction (XRD) and elemental analysis. The compound, an Ortep-3 [1] view of which is shown in Fig. 1, crystallizes in the monoclinic space group P-1 with a= 7.5700(11) Å, b= 12.8280(16) Å, c= 13.0170(16) Å, α= 89.295(10)o, β= 88.691(11)o, γ= 82.246(11)o and Z=4 in the unit cell. The molecular structure is stabilized by C-H...O and C-H...F intramolecular hydrogen bonds and molecules are linked through intermolecular C-H...O and C-H...F type hydrogen bonds and C-H...Cg (π-ring) interaction. The molecular geometry from X-ray determination of the title compound in the ground state has been compared using the Hartre-Fock (HF) and density functional theory (DFT/B3LYP) [2] with 6-31G(d) [3] basis set. The results of the optimized molecular structure are exhibited and compared with the experimental X-ray diffraction. To determine conformational flexibility, molecular energy profile of the title compound was obtained by B3LYP with the 6-31G(d) basis set calculations with respect to selected degree of torsional freedom, which was varied from –1800to +1800in steps of 100. In addition, molecular electrostatic potential (MEP) distribution and frontier molecular orbitals (FMOs) properties of the title molecule were investigated by theoretical calculations at the B3LYP/6-31G (d) level. Figure 1. Ortep 3 diagram of the title compound. Displacement ellipsoids are drawn at the 30% probability level and H atoms are shown as small spheres of arbitrary radii.

The title compound, C36H42O3, consists of three 2‐iso­propyl­phenoxy­methyl groups bonded to the central benzene ring at the 1‐, 3‐ and 5‐positions. Intramolecular C—H⋯O hydrogen bonds seem to have an effect on the molecular conformation.