2-[(4,6-Dimeth-oxy-pyrimidin-2-yl)-oxy]benzaldehyde

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure Analysis

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Crystallographic studies provide precise details on molecular geometry, conformation, and intermolecular interactions.
• The title compound, C(13)H(12)N(2)O(4), represents a potentially interesting scaffold for further chemical investigation.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C(13)H(12)N(2)O(4).
• To determine the dihedral angle between the benzene and pyrimidine rings.
• To analyze the conformation of the carbonyl and methoxyl groups relative to the aromatic systems and describe the 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 techniques.
• Analysis of bond lengths, bond angles, torsion angles, and intermolecular interactions (C-H⋯O) was performed.

Main Results:

• The dihedral angle between the benzene and pyrimidine rings was determined to be 55.57(13)°.
• The carbonyl and two methoxyl groups were found to be approximately coplanar with the benzene and pyrimidine rings.
• Molecules were observed to form chains along the [110] direction through C-H⋯O intermolecular interactions.

Conclusions:

• The crystal structure of C(13)H(12)N(2)O(4) has been successfully determined.
• The specific dihedral angle and substituent group planarity provide insights into the molecule's conformation.
• The observed C-H⋯O interactions dictate the crystal packing, forming one-dimensional chains.