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2-(Nitromethylene)-1,3-dithietane

Shanmuga Sundara Raj S¹, Surya Prakash Rao H, Sakthikumar

¹X-ray Crystallography Unit, School of Physics, Universiti Sains Malaysia, 11800 USM, Penang, Malaysia.

Acta Crystallographica. Section C, Crystal Structure Communications

|September 15, 2000

Summary

The crystal structure of C(3)H(3)NO(2)S(2) reveals a planar molecule with a conjugated five-atom system due to a short intramolecular S.O distance. Molecules form a 2D network via intermolecular S.O interactions.

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Area of Science:

Crystallography
Solid-state chemistry
Molecular structure

Background:

Understanding molecular packing and interactions is crucial in solid-state chemistry.
The study of heterocyclic compounds containing sulfur and nitrogen is important for materials science.

Purpose of the Study:

To determine the crystal structure of the title compound, C(3)H(3)NO(2)S(2).
To investigate the molecular geometry, electronic conjugation, and intermolecular interactions.
To elucidate the packing arrangement in the solid state.

Main Methods:

Single-crystal X-ray diffraction was employed to analyze the crystal structure.
Analysis of bond lengths, bond angles, and intermolecular distances.
Visualization of the molecular and crystal packing.

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Main Results:

The crystal structure of C(3)H(3)NO(2)S(2) was determined.
A planar four-membered C(2)S(2) ring and a planar overall molecular geometry were observed.
A short intramolecular S.O distance (2.687 Å) indicated a conjugated five-atom system.
Molecules were found to pack in a two-dimensional network in the (010) plane.
Short intermolecular S.O interactions (2.900 Å and 3.077 Å) were identified.

Conclusions:

The title compound C(3)H(3)NO(2)S(2) exhibits a planar molecular structure with significant electronic conjugation.
The observed two-dimensional network packing is driven by intermolecular S.O interactions.
The findings provide insights into the structure-property relationships of this class of compounds.