X-ray investigations of sulfur-containing fungicides. III. Intramolecular forces governing the conformation of a novel orthorhombic polymorph of benzoylmethyl phenyl sulfone, benzoylmethyl 4-chlorophenyl sulfone and benzoylphenylmethyl phenyl sulfone

Wolf, W.M.

doi:10.1107/S0108768101016238

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 6
The σ(S—C1) − π^*(C2=O3) and σ^*(S—C1) − π(C2=O3) NBO stabilization energies (kJ mol⁻¹) plotted as a function of α: S—C1—C2=O3 dihedral angle (°). Energies were calculated for the systematic α scans (Δα = ±15°) and the X-ray structure of (Im) as a starting conformer. Due to severe steric clashes of the terminal phenyl rings, only −150 ≤ α ≤ 150 values were allowed.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 57| Part 6| November 2001| Pages 806-814

doi:10.1107/S0108768101016238

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