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Modification and Functionalization of the Guanidine Group by Tailor-made Precursors

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4,6-Dimeth-oxy-2-(methyl-sulfan-yl)pyrimidine.

Kasthuri Balasubramani¹, Hoong-Kun Fun

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

Acta Crystallographica. Section E, Structure Reports Online

|May 18, 2011

Summary

This study details the crystal structure of a planar organic compound, C(7)H(10)N(2)O(2)S. Molecules form hydrogen-bonded chains arranged in layers within the crystal lattice.

Area of Science:

Crystallography
Solid-state chemistry
Organic chemistry

Background:

Understanding molecular arrangement in crystals is crucial for predicting material properties.
The specific compound C(7)H(10)N(2)O(2)S has potential applications requiring knowledge of its solid-state structure.

Purpose of the Study:

To determine the precise three-dimensional structure of the title compound, C(7)H(10)N(2)O(2)S, in its crystalline state.
To investigate the intermolecular interactions governing crystal packing.

Main Methods:

Single-crystal X-ray diffraction was employed to collect diffraction data.
The crystal structure was solved and refined using standard crystallographic software.

Main Results:

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The title compound, C(7)H(10)N(2)O(2)S, exhibits a nearly planar molecular geometry with a maximum deviation of 0.018(4) Å.

In the crystal lattice, molecules are interconnected via C-H⋯N hydrogen bonds, forming extended chains.

These molecular chains are further organized into layers parallel to the ab plane.

Conclusions:

The crystal structure reveals a highly ordered arrangement of planar molecules.
Intermolecular hydrogen bonding plays a significant role in the self-assembly of the compound in the solid state.
The observed packing motif provides insights into the compound's physical properties and potential for further functionalization.