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Related Experiment Videos

2-Nitro-benzyl methane-sulfonate.

Venkatramu Anuradha1, S Madan Kumar2, B P Siddaraju3

  • 1Department of Physics, Dr M. G. R. Educational and Research Institute, Maduravoyal, Chennai, India.

Acta Crystallographica. Section E, Structure Reports Online
|May 27, 2014
PubMed
Summary
This summary is machine-generated.

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This study details the molecular structure of a novel compound, C8H9NO5S. Researchers identified specific dihedral and torsion angles and observed hydrogen bonds forming a 3D crystal network.

Area of Science:

  • Crystallography
  • Molecular Chemistry

Background:

  • Understanding the three-dimensional arrangement of atoms in novel compounds is crucial for predicting their properties.
  • The specific conformation and intermolecular interactions dictate crystal packing and material characteristics.

Purpose of the Study:

  • To elucidate the crystal structure of the title compound, C8H9NO5S.
  • To analyze the molecular conformation and identify intermolecular interactions within the crystal lattice.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
  • Analysis of bond lengths, bond angles, dihedral angles, and intermolecular interactions (hydrogen bonds) was performed.

Main Results:

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  • The dihedral angle between the benzene ring and the nitro group was determined to be 5.86°.
  • The C-C-O-S group exhibited an anti conformation with a torsion angle of -168.44°.
  • C-H⋯O hydrogen bonds were identified, leading to the formation of a three-dimensional network in the crystal.
  • Conclusions:

    • The crystal structure of C8H9NO5S has been successfully determined.
    • The observed molecular conformation and hydrogen bonding network provide insights into the compound's solid-state behavior.