N-(4-Eth-oxy-phen-yl)-3-oxobutanamide.

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding the solid-state structure of organic compounds is crucial for predicting their physical and chemical properties.
• The compound C12H15NO3 was investigated to elucidate its crystalline behavior and molecular arrangement.

Purpose of the Study:

• To determine the crystal structure of the title compound, C12H15NO3.
• To analyze the molecular conformation, tautomeric form, and intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the crystal structure.
• Analysis of the crystallographic data included conformation analysis and hydrogen bonding interactions.

Main Results:

• The compound C12H15NO3 crystallizes in the Pca21 space group with Z' = 2, indicating two independent molecules in the asymmetric unit.
• The two molecules exhibit similar conformations, with variations noted at the butanamide chain terminus.
• The molecule crystallizes as a keto tautomer, featuring non-planar β-diketone moieties with significant pseudo torsion angles.
• Intermolecular hydrogen bonds between N-H groups and amide carbonyl oxygen atoms form anti-parallel chains along the [010] direction.

Conclusions:

• The crystal structure provides detailed insights into the solid-state organization of C12H15NO3.
• The observed keto tautomerism and hydrogen bonding pattern are key features influencing the compound's crystal packing.