tert-Butyl 2-(4-nitro-phen-oxy)acetate.

Area of Science:

• Crystallography
• Molecular structure analysis
• Supramolecular chemistry

Background:

• Understanding molecular interactions in the solid state is crucial for material science.
• Crystal packing influences the physical and chemical properties of molecules.
• Nitro-aromatic compounds and esters are important functional groups in organic chemistry.

Purpose of the Study:

• To elucidate the crystal structure of the title molecule C(12)H(15)NO(5).
• To analyze the molecular conformation and intermolecular interactions within the crystal lattice.
• To investigate potential π-π stacking and hydrogen bonding networks.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the three-dimensional structure.
• Analysis of bond lengths, bond angles, and torsion angles provided conformational details.
• Intermolecular interactions, including π-π stacking and hydrogen bonds, were identified and quantified.

Main Results:

• The nitro-phenoxy moiety was found to be approximately planar (r.m.s. deviation = 0.034 Å).
• A dihedral angle of 84.8(1)° was observed between the nitro-phenoxy group and the -CH(2)-C(=O)-O-C fragment.
• Significant π-π stacking interactions were identified between adjacent benzene rings with a centroid-centroid distance of 3.6806(10) Å.
• Weak intermolecular C-H⋯O hydrogen bonds were also observed, contributing to the crystal packing.

Conclusions:

• The crystal structure of C(12)H(15)NO(5) is characterized by a specific molecular conformation and significant intermolecular interactions.
• The observed π-π stacking and hydrogen bonding play a role in stabilizing the crystal lattice.
• These findings contribute to the understanding of structure-property relationships in organic crystals.