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2-(Isopropylthio)benzoic acid.

R E Gerkin1

  • 1Department of Chemistry, Ohio State University, Columbus 43210, USA. gerkin@chemistry.ohio-state.edu

Acta Crystallographica. Section C, Crystal Structure Communications
|August 13, 1999
PubMed
Summary
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This study details the crystal structure of a specific acid (C10H12O2S), revealing its centrosymmetric space group and a hydrogen-bonded cyclic dimer. The findings provide insights into molecular arrangement and bonding in crystalline solids.

Area of Science:

  • Crystallography
  • Solid-state chemistry
  • Organic chemistry

Background:

  • Understanding the crystalline structure of organic molecules is crucial for predicting their physical and chemical properties.
  • The formation of hydrogen bonds significantly influences crystal packing and molecular interactions.

Purpose of the Study:

  • To elucidate the crystal structure of the title acid (C10H12O2S).
  • To characterize the hydrogen bonding interactions and molecular geometry within the crystal.

Main Methods:

  • Single crystal X-ray diffraction analysis.
  • Determination of crystallographic space group (P2(1)/c).
  • Analysis of hydrogen bond geometry and graph-set descriptors.

Main Results:

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  • The title acid crystallized in the centrosymmetric space group P2(1)/c.
  • A single, ordered hydrogen bond was observed, forming a cyclic dimer (R2(2)(8)).
  • The dihedral angle between the benzene ring and carboxyl group planes was determined to be 13.6(1) degrees.

Conclusions:

  • The crystal structure reveals specific intermolecular interactions governing the solid-state arrangement.
  • The characterized hydrogen bonding provides data on molecular self-assembly in this compound.
  • The geometric parameters offer insights into the conformation of the molecule in the solid state.