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Acetyl benzyl disulfide.

E John1, J A Potenza, H J Schugar

  • 1Department of Chemistry, Rutgers, State University of New Jersey, New Brunswick 08903.

Acta Crystallographica. Section C, Crystal Structure Communications
|February 15, 1988
PubMed
Summary
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The crystal structure of S-Benzylthio thioacetate was determined. This molecule features typical bond distances and angles, with a notable intramolecular sulfur-oxygen contact due to coplanar acetyl and disulfide groups.

Area of Science:

  • Crystallography
  • Organic Chemistry
  • Chemical Physics

Background:

  • The study investigates the molecular structure and bonding characteristics of S-Benzylthio thioacetate.
  • Understanding the spatial arrangement of atoms and functional groups is crucial for predicting chemical reactivity and physical properties.

Purpose of the Study:

  • To determine the precise three-dimensional crystal structure of S-Benzylthio thioacetate.
  • To analyze the bond lengths, bond angles, and dihedral angles within the molecule.
  • To identify any significant intramolecular interactions.

Main Methods:

  • Single-crystal X-ray diffraction was employed to collect diffraction data.
  • The crystal structure was solved and refined using standard crystallographic techniques.

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  • Unit cell parameters and atomic coordinates were determined.

    • Main Results:

    • The crystal structure of S-Benzylthio thioacetate (C9H10OS2) was successfully determined.
    • Typical S-S (2.024(1) A) and S-C (1.802(3), 1.825(4) A) bond distances were observed.
    • A C-S-S-C dihedral angle of -80.5(1) degrees and a short intramolecular S...O contact (3.078(2) A) were identified.

    Conclusions:

    • The determined crystal structure provides valuable data on the geometry of S-Benzylthio thioacetate.
    • The observed intramolecular S...O contact suggests potential electronic interactions influencing molecular conformation.
    • The findings contribute to the understanding of disulfide chemistry and molecular interactions in organic compounds.