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Dimethyl 2-[2-(2,4,6-tri-chloro-phen-yl)hydrazin-1-yl-idene]butane-dioate.

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Acta Crystallographica. Section E, Structure Reports Online
|February 15, 2014
PubMed
Summary

This study details the crystal structure of a novel compound, C12H11Cl3N2O4. Key findings include specific dihedral angles, planar conformations, and intermolecular hydrogen bonding influencing crystal packing.

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Area of Science:

  • Crystallography
  • Organic Chemistry
  • Molecular Structure Analysis

Background:

  • Understanding molecular interactions is crucial for predicting material properties.
  • Crystal structure analysis provides fundamental insights into chemical bonding and intermolecular forces.

Purpose of the Study:

  • To elucidate the three-dimensional molecular structure of the compound C12H11Cl3N2O4.
  • To investigate the nature of intra-molecular and inter-molecular interactions within the crystal lattice.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the crystal structure.
  • Analysis of bond lengths, bond angles, dihedral angles, and hydrogen bonding networks was performed.

Main Results:

  • The dihedral angle between the aromatic ring and the hydrazine group was determined to be 52.2(3)°.
  • Butanedioate groups adopted planar conformations, and an intra-molecular N-H⋯O hydrogen bond was identified.
  • Intermolecular C-H⋯O hydrogen bonds and π-π interactions (centroid-centroid separation = 3.535(1) Å) were observed in the crystal packing.

Conclusions:

  • The crystal structure of C12H11Cl3N2O4 is characterized by specific conformational preferences and significant intermolecular interactions.
  • These interactions, including hydrogen bonding and π-π stacking, dictate the overall crystal architecture and stability.