6,8-Diiodo-5,7-dimeth-oxy-4-methyl-coumarin

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Intermolecular forces, such as hydrogen bonds and van der Waals interactions, dictate the packing of molecules in the solid state, influencing bulk material characteristics.

Purpose of the Study:

• To elucidate the precise crystal structure of the title compound, C(12)H(10)I(2)O(4).
• To analyze the conformational preferences of the methoxy groups and identify 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 bond lengths, bond angles, and torsion angles provided insights into molecular geometry.
• Identification of weak hydrogen bonds and other non-covalent interactions was performed.

Main Results:

• The crystal structure of C(12)H(10)I(2)O(4) was successfully determined.
• Significant deviations from planarity were observed, with methoxy groups exhibiting large CH(3)-O-C-C torsion angles (-85.9° and -92.8°).
• Weak C-H⋯O hydrogen bonds and O⋯I contacts (3.194 Å) were identified as the primary intermolecular interactions responsible for crystal packing.

Conclusions:

• The study provides a detailed structural characterization of C(12)H(10)I(2)O(4).
• The observed conformational flexibility of the methoxy groups and the nature of intermolecular interactions offer valuable data for structure-property relationship studies in related organic compounds.