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10H-Phenothia-zine 5-oxide.

Rui-Fang Jin¹, Kai Yu, Shi-Yao Yang

¹Department of Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, People's Republic of China.

Acta Crystallographica. Section E, Structure Reports Online

|May 19, 2011

Summary

This study details the crystal structure of a novel organic compound, C(12)H(9)NOS. Key findings include sulfoxide oxygen atom disorder and significant intermolecular interactions like hydrogen bonds and pi-pi contacts.

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Area of Science:

Crystallography
Organic Chemistry
Materials Science

Background:

Understanding the crystal structure of organic compounds is crucial for predicting their physical and chemical properties.
Supramolecular interactions play a significant role in the self-assembly and properties of crystalline materials.

Purpose of the Study:

To elucidate the detailed crystal structure of the title compound, C(12)H(9)NOS.
To investigate the types and significance of intermolecular interactions present in the crystal lattice.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
Analysis of the crystal structure involved identifying bond lengths, bond angles, dihedral angles, and intermolecular contacts.

Main Results:

The crystal structure revealed a disordered sulfoxide oxygen atom over two sites (0.907(4) and 0.093(4) occupancy).
A dihedral angle of 18.40(14)° was observed between the two aromatic rings.
Intermolecular N-H⋯O hydrogen bonds and π-π contacts (centroid-centroid distances of 3.9096(16) and 4.1423(16) Å) were identified, indicating significant supramolecular assembly.

Conclusions:

The crystal structure of C(12)H(9)NOS is characterized by sulfoxide disorder and diverse supramolecular interactions.
These interactions, including hydrogen bonding and π-π stacking, dictate the packing and stability of the crystal structure.
The findings contribute to the understanding of structure-property relationships in organic crystalline materials.