(Z)-Ethyl 2-hydroxy-imino-2-(4-nitro-benz-yl)ethanoate

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• Understanding molecular conformation and crystal packing is crucial for predicting material properties.
• Oxime-containing molecules exhibit diverse chemical behaviors and structural motifs.

Purpose of the Study:

• To elucidate the three-dimensional structure of the title molecule, C(11)H(10)N(2)O(6).
• To investigate the conformational preferences and intermolecular interactions in the solid state.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of torsion angles and intermolecular contacts (hydrogen bonds) was performed.

Main Results:

• The molecule adopts a Z conformation around the oxime C=N bond.
• Significant deviations from planarity were observed, particularly between the hydroxy-imino and ester groups (torsion angle of 91.4°).
• Crystal packing is characterized by oxime-benzoyl O-H⋯O and C-H⋯O hydrogen bonding, forming chains along the [010] direction.

Conclusions:

• The study provides detailed structural insights into C(11)H(10)N(2)O(6).
• The observed non-planar geometry and specific hydrogen bonding patterns dictate the molecule's crystal packing and may influence its chemical reactivity and physical properties.