2-(2-Nitro-phenyl-sulfin-yl)acetonitrile

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding the precise three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Nitroaromatic compounds are a significant class of organic molecules with diverse applications.

Purpose of the Study:

• To elucidate the detailed crystal structure of the title compound, C8H6N2O3S.
• To analyze the molecular geometry, including dihedral angles and bond angles.
• To investigate intermolecular interactions, such as hydrogen bonding, within the crystal lattice.

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 was performed.
• Identification and analysis of intermolecular interactions (hydrogen bonds) were conducted.

Main Results:

• The dihedral angle between the nitro group and the benzene ring was determined to be 6.76(9)°.
• The sum of bond angles around the sulfur atom was found to be 308.1°.
• Molecules are interconnected via C-H⋯O hydrogen bonds, forming (010) sheets in the crystal structure. The crystal was identified as a racemic twin.

Conclusions:

• The crystal structure provides precise geometric parameters for the nitrobenzene derivative.
• Intermolecular hydrogen bonding plays a key role in the assembly of molecules in the solid state.
• The compound crystallizes as a racemic mixture, indicating the presence of both enantiomers.