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Related Experiment Videos

3-Chloro-4-dimethylaminothioangelicin.

F Benetollo1, G Bombieri, F Dall'Acqua

  • 1Istituto di Chimica e Tecnologia dei Radioelementi-CNR, Padova, Italy.

Acta Crystallographica. Section C, Crystal Structure Communications
|August 15, 1988
PubMed
Summary

This study details the crystal structure of a monoclinic compound (C13H10ClO2NS) at room temperature. Two independent molecules were observed within the unit cell, exhibiting distinct orientations of their dimethylamino groups and non-planar tricyclic structures.

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Area of Science:

  • Crystallography
  • Chemical Physics

Background:

  • Understanding molecular structure is crucial for predicting chemical and physical properties.
  • Detailed crystallographic data provides fundamental insights into intermolecular interactions and solid-state behavior.

Purpose of the Study:

  • To elucidate the three-dimensional crystal structure of the compound C13H10ClO2NS.
  • To analyze the molecular conformation and identify intermolecular interactions in the crystalline state.

Main Methods:

  • Single-crystal X-ray diffraction was performed at room temperature.
  • The crystal structure was solved and refined using Mo K alpha radiation.
  • Unit cell parameters and atomic coordinates were determined for 2423 independent reflections.

Main Results:

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  • The compound crystallizes in the monoclinic space group P2(1)/a with Z=8.
  • Two independent molecules were found in the asymmetric unit, differing primarily in the conformation of the N(CH3)2 groups.
  • The tricyclic systems showed non-planar conformations, with dihedral angles between the pyran and benzene rings of 7.9(1)° and 8.7(1)° for the two molecules.
  • Weak intermolecular interactions involving carboxylic oxygen and phenyl hydrogen atoms were observed.

Conclusions:

  • The crystal structure of C13H10ClO2NS has been successfully determined.
  • The presence of two independent molecules with conformational variations highlights molecular flexibility in the solid state.
  • Observed weak interactions provide insights into crystal packing and stability.