Dimethyl 2-(4-methyl-benzyl-idene)malonate.

Area of Science:

• Crystallography
• Molecular Chemistry

Background:

• Understanding the three-dimensional arrangement of atoms within molecules is crucial for predicting chemical properties and reactivity.
• Malonate derivatives are important building blocks in organic synthesis and medicinal chemistry.

Purpose of the Study:

• To elucidate the crystal structure of the title compound, C13H14O4.
• To analyze the spatial relationship between the benzene ring and the malonate moiety.
• To identify and characterize intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Geometric parameters, including dihedral angles, were precisely measured.
• Analysis of non-covalent interactions, specifically C-H⋯O hydrogen bonds, was performed.

Main Results:

• The benzene ring exhibits distinct dihedral angles of 18.60(7)° and 81.36(8)° relative to the two arms of the malonate group.
• The crystal structure is stabilized by C-H⋯O interactions.
• These interactions organize the molecules into chains that extend parallel to the crystallographic b axis.

Conclusions:

• The determined crystal structure provides a detailed understanding of the molecular conformation and packing in C13H14O4.
• The identified C-H⋯O interactions play a significant role in the supramolecular assembly.
• This structural information can guide further research on related compounds and their applications.