Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Experiment Videos

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

Rodolfo Moreno-Fuquen1

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

Acta Crystallographica. Section E, Structure Reports Online
|May 27, 2014
PubMed
Summary

This study details the crystal structure of a novel benzoate derivative, C13H6BrN3O8. The research reveals specific dihedral angles between its aromatic rings and a disordered bromine atom, forming a 3D network via C-H⋯O interactions.

Related Concept Videos

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

A novel imatinib analogue inhibitor of chronic myeloid leukaemia: design, synthesis and characterization-explanation of its folded conformation.

Royal Society open science·2025
Same author

Synthesis, XRD structural analysis and theoretical studies of a potential inhibitor against rheumatoid arthritis (RA).

Acta crystallographica. Section C, Structural chemistry·2024
Same author

Structural, Theoretical Analysis, and Molecular Docking of Two Benzamide Isomers. Halogen Bonding and Its Role in the Diverse Ways of Coupling with Protein Residues.

Chemical & pharmaceutical bulletin·2022
Same author

Synthesis, spectroscopic characterization, structural studies, thermal analysis and molecular docking of N-(2-methyl-5-nitrophenyl)-4-(pyridin-2-yl)pyrimidin-2-amine, a precursor for drug design against chronic myeloid leukemia.

Acta crystallographica. Section C, Structural chemistry·2021
Same author

Synthesis, crystal structure, Hirshfeld surface analysis, MEP study and mol-ecular docking of <i>N</i>-{3-[(4-meth-oxy-phen-yl)carbamo-yl]phen-yl}-3-nitro-benzamide as a promising inhibitor of hfXa.

Acta crystallographica. Section E, Crystallographic communications·2020
Same author

Synthesis, spectroscopic (FT-IR and UV-Vis), crystallographic and theoretical studies, and a molecular docking simulation of an imatinib-like template.

Acta crystallographica. Section C, Structural chemistry·2019

Area of Science:

  • Crystallography
  • Organic Chemistry
  • Materials Science

Background:

  • Benzoate derivatives are important organic compounds with diverse applications.
  • Understanding the precise molecular geometry and intermolecular interactions is crucial for predicting material properties.
  • The picryl group is known for its electron-withdrawing nature, influencing molecular packing.

Purpose of the Study:

  • To elucidate the crystal structure of the novel benzoate derivative C13H6BrN3O8.
  • To quantify the dihedral angles between the aromatic and ester moieties.
  • To investigate the nature of intermolecular interactions and crystal packing.

Main Methods:

  • Single-crystal X-ray diffraction was employed to determine the molecular structure.
  • The crystal structure was analyzed to identify bond lengths, angles, and intermolecular contacts.

Related Experiment Videos

  • Disorder in atomic positions, specifically for the bromine atom, was modeled.

    • Main Results:

    • The crystal structure of C13H6BrN3O8 was successfully determined.
    • Significant dihedral angles were observed: 80.90° between benzene rings, 3.2° between the ester and benzene rings, and 82.8° between the ester and picryl rings.
    • The bromine atom exhibited positional disorder with a site occupancy of 0.48(4) for the minor component.
    • C-H⋯O interactions were identified as the primary force driving the formation of a 3D supramolecular network.

    Conclusions:

    • The crystal structure of this benzoate derivative reveals a non-planar conformation due to specific dihedral angles.
    • The observed disorder of the bromine atom and the prevalence of C-H⋯O interactions dictate the compound's solid-state architecture.
    • The findings provide fundamental insights into the structure-property relationships of complex organic molecules.