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2,4,6-Tri-nitro-phenyl 3-bromo-benzoate.

Rodolfo Moreno-Fuquen1, Fabricio Mosquera1, Javier Ellena2

  • 1Departamento de Química - Facultad de Ciencias Naturales y Exactas, Universidad del Valle, Apartado 25360, Santiago de Cali, Colombia.

Acta Crystallographica. Section E, Structure Reports Online
|June 19, 2014
PubMed
Summary

This study details the crystal structure of a picryl-substituted ester, C13H6BrN3O8. Molecular analysis reveals specific rotational angles and intermolecular interactions, including C-H⋯O bonds, forming dimers and helical chains.

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Area of Science:

  • Crystallography
  • Organic Chemistry
  • Molecular Structure

Background:

  • Picryl-substituted esters are of interest due to their unique electronic and structural properties.
  • Understanding molecular arrangements in crystals is crucial for predicting material behavior.

Purpose of the Study:

  • To elucidate the detailed crystal structure of the picryl-substituted ester C13H6BrN3O8.
  • To analyze the spatial arrangement and 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 distances, bond angles, and intermolecular interactions (e.g., C-H⋯O) was performed.

Main Results:

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  • The mean plane of the central ester fragment exhibits significant rotations relative to the picryl (84.73°) and phenyl (19.92°) rings.
  • Molecules self-assemble via C-H⋯O interactions into centrosymmetric dimers.
  • These dimers further organize into helical chains along specific crystallographic axes.

Conclusions:

  • The study provides precise structural data for C13H6BrN3O8, highlighting significant conformational flexibility around the ester linkage.
  • The observed intermolecular interactions dictate the formation of extended supramolecular architectures in the solid state.