(4-Cyano-phen-yl)methyl-ene diacetate.

Area of Science:

• Crystallography
• Molecular structure analysis
• Organic chemistry

Background:

• Understanding molecular geometry and intermolecular interactions is crucial in chemistry.
• Crystal structure analysis provides precise atomic arrangements and bonding information.

Purpose of the Study:

• To elucidate the crystal structure of the molecule C(12)H(11)NO(4).
• To determine the spatial arrangement of acetyl groups relative to the benzene ring.
• To identify intermolecular interactions stabilizing 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 geometric details.
• Hydrogen bonding interactions were identified using appropriate crystallographic software.

Main Results:

• The molecule C(12)H(11)NO(4) exhibits distinct inclinations of its two acetyl groups with respect to the benzene ring (71.3(1)° and 46.2(1)°).
• The crystal structure is characterized by the formation of molecular chains along the c-axis.
• These chains are stabilized by C-H⋯O hydrogen bonds, indicating specific intermolecular interactions.

Conclusions:

• The study provides precise structural data for C(12)H(11)NO(4), highlighting its unique molecular conformation.
• The identified C-H⋯O hydrogen bonding network is a key factor in the self-assembly of molecules in the solid state.
• This structural information can be valuable for understanding structure-property relationships in related organic compounds.