4,6-Dichloro-5-methoxy-pyrimidine.

Area of Science:

• Crystallography
• Organic Chemistry
• Materials Science

Background:

• Understanding molecular structure and intermolecular interactions is crucial for predicting material properties.
• Crystal engineering relies on identifying specific non-covalent interactions to design functional materials.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(5)H(4)Cl(2)N(2)O.
• To analyze the molecular geometry and intermolecular interactions within the crystal.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of atomic coordinates and bond lengths/angles provided geometric insights.

Main Results:

• The molecule C(5)H(4)Cl(2)N(2)O exhibits near-planarity, with a deviation of 0.013 Å (r.m.s.d.).
• The methoxy group's carbon atom deviates significantly (1.082 Å) from the molecular plane.
• Short chlorine-nitrogen (Cl⋯N) contacts (3.0940 Å and 3.1006 Å) were observed.
• These contacts facilitate the formation of a three-dimensional framework in the crystal.

Conclusions:

• The determined crystal structure reveals specific molecular packing driven by Cl⋯N interactions.
• The nearly planar structure with specific intermolecular contacts suggests potential applications in crystal engineering and materials design.