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(E)-4-{[(Morpholin-4-yl)imino]-meth-yl}benzo-nitrile.

Zeliha Atioğlu1, Mehmet Akkurt2, Aliasghar Jarrahpour3

  • 1Ilke Education and Health Foundation, Cappadocia Vocational College, The Medical Imaging Techniques Program, 50420 Mustafapaşa, Ürgüp, Nevşehir, Turkey.

Acta Crystallographica. Section E, Structure Reports Online
|August 28, 2014
PubMed
Summary
This summary is machine-generated.

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This study details the molecular structure of C12H13N3O, revealing a specific chair conformation of the morpholine ring and an E conformation of the N-N=C-C bridge. The crystal structure shows molecules stacking along the a axis without significant intermolecular interactions.

Area of Science:

  • Crystallography
  • Organic Chemistry
  • Molecular Structure

Background:

  • Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
  • Crystallographic studies provide precise details of molecular geometry and intermolecular interactions in the solid state.

Purpose of the Study:

  • To elucidate the crystal structure and molecular geometry of the title compound, C12H13N3O.
  • To analyze the conformation of the morpholine ring and the N-N=C-C bridge.
  • To investigate intermolecular interactions in the crystalline state.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the molecular structure.
  • Analysis of bond lengths, bond angles, and torsion angles provided geometric details.
Keywords:
crystal structure

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  • Crystal packing was examined to identify intermolecular forces.
  • Main Results:

    • The morpholine ring was found to adopt a chair conformation.
    • The mean plane of the morpholine ring is inclined at 16.78(12)° to the benzene ring.
    • The N-N=C-C bridge exhibits an E conformation with a torsion angle of 173.80(19)°.
    • Molecules were observed to stack along the a axis in the crystal lattice.
    • No significant intermolecular interactions were detected.

    Conclusions:

    • The study provides a detailed crystallographic description of C12H13N3O.
    • The observed conformations and packing arrangement offer insights into the solid-state behavior of this compound.