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

Area of Science:

• Crystallography
• Chemical Physics
• Materials Science

Background:

• Understanding the crystal structure of organic compounds is crucial for predicting their physical and chemical properties.
• The presence of specific functional groups, like methyl-sulfonyl, can significantly influence molecular packing and intermolecular interactions.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(7)H(10)N(2)O(4)S.
• To analyze the differences in molecular conformation, specifically the methyl-sulfonyl group orientation, between independent molecules in the asymmetric unit.
• To investigate the intermolecular hydrogen bonding patterns that govern the crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure of the compound.
• Analysis of bond lengths, bond angles, and torsion angles to characterize molecular geometry.
• Identification and analysis of intermolecular interactions, particularly hydrogen bonds (C-H⋯O), using crystallographic data.

Main Results:

• The asymmetric unit contains two independent molecules (A and B) with distinct methyl-sulfonyl group orientations (torsion angles of 157.98° and 6.09°).
• Molecule A molecules form chains along the a-axis via intermolecular C-H⋯O hydrogen bonds.
• Molecule B molecules are incorporated into these chains through additional C-H⋯O hydrogen bonds, establishing the overall crystal network.

Conclusions:

• The crystal structure is characterized by the presence of two conformers within the asymmetric unit, highlighting conformational flexibility.
• Intermolecular C-H⋯O hydrogen bonds play a critical role in directing the self-assembly and stabilizing the crystal lattice.
• The study provides detailed structural insights into this specific organic compound, contributing to the broader field of crystal engineering.