Ethyl (E)-2-methoxy-imino-2-(4-nitro-benzo-yl)acetate.

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure Analysis

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• The specific conformation and spatial relationships between functional groups significantly influence molecular behavior.

Purpose of the Study:

• To elucidate the precise molecular structure and conformation of the title compound, C(12)H(12)N(2)O(6).
• To analyze the spatial arrangement of the methoxy-imino, ester, carbonyl, and nitro-phenyl groups.
• To identify intermolecular interactions contributing to the crystal structure.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
• Analysis of bond lengths, bond angles, and dihedral angles to describe molecular geometry.
• Identification and analysis of intermolecular contacts, specifically C-H⋯O interactions.

Main Results:

• The title molecule exhibits an E conformation around the oxime group.
• The methoxy-imino and ester groups are nearly coplanar (r.m.s. deviation = 0.127 Å).
• These groups are almost orthogonal to the adjacent carbonyl and nitro-phenyl groups, with dihedral angles of 99.44° and -77.85° respectively.
• The crystal structure is stabilized by intermolecular C-H⋯O contacts.

Conclusions:

• The study provides a detailed crystallographic description of C(12)H(12)N(2)O(6).
• The observed molecular conformation and intermolecular interactions offer insights into the solid-state behavior of this compound.
• This structural information is fundamental for further research into its chemical and physical properties.