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 7
The n(O1,O2) − σ^*(S—C1) and n(O3) − σ^*(S—C1) NBO stabilization energies (kJ mol⁻¹) plotted as a function of α: S—C1—C2=O3 dihedral angle (°). Energies were calculated in the same way as described in the legend to Fig. 6

. The n(O1,O2) and n(O3) symbols are the same as characterized in Table 6

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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