2-Nitro-p-phenyl-ene bis-(toluene-sulfonate)

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure Analysis

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Aromatic ring orientation and intermolecular interactions significantly influence crystal packing and material characteristics.

Purpose of the Study:

• To elucidate the precise molecular geometry and crystal structure of the title compound, C(20)H(17)NO(8)S(2).
• To investigate the nature and significance of intra- and intermolecular interactions, including hydrogen bonding and pi-pi stacking.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, and dihedral angles provided detailed geometric information.
• Identification of hydrogen bonds and non-covalent interactions was performed.

Main Results:

• The molecule exhibits specific dihedral angles between the toluene and nitrophenyl rings (3.65°, 44.39°, and 47.44°).
• An intramolecular C-H⋯O hydrogen bond forms a five-membered ring with an envelope conformation.
• Intermolecular C-H⋯O hydrogen bonds mediate crystal packing, alongside a π-π contact between toluene rings (4.035 Å).

Conclusions:

• The study provides a comprehensive structural characterization of C(20)H(17)NO(8)S(2) at the molecular and crystalline level.
• The identified hydrogen bonding and π-π interactions are key factors governing the compound's solid-state organization.
• These structural insights are foundational for further investigations into the compound's chemical behavior and potential applications.