2-Hydroxy-3-(3-oxobutyl)naphthalene-1,4-dione

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Crystalline solids are fundamental in chemistry and materials science.
• Understanding molecular conformation and intermolecular interactions is key to predicting material properties.

Purpose of the Study:

• To elucidate the crystal structure of the title compound (C14H12O4).
• To characterize the molecular conformation and hydrogen bonding patterns.
• To describe the supramolecular assembly in the solid state.

Main Methods:

• Single-crystal X-ray diffraction analysis.
• Analysis of crystallographic data to determine atomic positions and bonding.
• Identification of hydrogen bonding networks and conformational features.

Main Results:

• The compound crystallizes in a twinned triclinic system, not monoclinic as initially suggested.
• The asymmetric unit contains two similar molecules with variations in the 3-oxobutyl side chain conformation.
• An intramolecular O-H...O hydrogen bond is observed within each molecule.
• Intermolecular O-H...O hydrogen bonds link molecules into zigzag chains along the b axis.

Conclusions:

• The crystal structure provides detailed insights into the solid-state behavior of C14H12O4.
• Conformational flexibility and specific hydrogen bonding interactions dictate the observed crystal packing.
• This structural information is crucial for understanding the compound's physical and chemical properties.