2-[(4-Bromo-phen-yl)sulfan-yl]-2-meth-oxy-1-phenyl-ethan-1-one: crystal structure, Hirshfeld surface analysis and computational chemistry.

The title compound, CHBrOS, comprises three different substituents bound to a central (and chiral) methine-C atom, . (4-bromo-phen-yl)sulfanyl, benzaldehyde and meth-oxy residues: crystal symmetry generates a racemic mixture. A twist in the mol-ecule is evident about the methine-C-C(carbon-yl) bond as evidenced by the O-C-C-O torsion angle of -20.

Spectroscopic and theoretical studies of some 2‑(methoxy)‑2‑[(4‑substituted)‑phenylsulfanyl]‑(4'‑substituted) acetophenones.

The conformational analysis of some 2‑(methoxy)‑2‑[(4‑substituted)‑phenylsulfanyl]‑(4'‑substituted) acetophenones was performed through infrared (IR) spectroscopic analysis of the carbonyl stretching band (ν), supported by B3LYP/6-31+G(d,p) calculations and X-ray diffraction. Five (1-5) of the seven studied compounds (1-7) presented Fermi resonance (FR) on the ν fundamental transition band. Deuteration of these compounds (1a-5a) precluded the occurrence of FR, revealing a ν doublet for all compounds in all solvents used.

2-[(4-Chloro-phen-yl)sulfan-yl]-2-meth-oxy-1-phenyl-ethan-1-one: crystal structure and Hirshfeld surface analysis.

The title compound, CHClOS, comprises (4-chloro-phen-yl)sulfanyl, benzaldehyde and meth-oxy residues linked at a chiral methine-C atom (the crystal is racemic). A twist in the methine-C-C(carbon-yl) bond [O-C-C-O torsion angle = 19.3 (7)°] leads to a dihedral angle of 22.

Crystal structure of 2-meth-oxy-2-[(4-meth-oxy-phen-yl)sulfan-yl]-1-phenyl-ethanone.

In the title β-thio-carbonyl compound, C16H16O3S, the adjacent meth-oxy and carbonyl O atoms are synperiplanar [the O-C-C-O torsion angle is 19.8 (4)°] and are separated by 2.582 (3) Å.

Crystal structure of 2-meth-oxy-2-[(4-methyl-phen-yl)sulfan-yl]-1-phenyl-ethan-1-one.

In the title β-thio-carbonyl compound, C16H16O2S, the carbonyl and meth-oxy O atoms are approximately coplanar [O-C-C-O torsion angle = -18.2 (5)°] and syn to each other, and the tolyl ring is orientated to lie over them. The dihedral angle between the planes of the two rings is 44.