N-(2,3,4-Trifluoro-phen-yl)morpholine-4-carboxamide

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding the three-dimensional arrangement of atoms in molecules is crucial for predicting chemical properties and reactivity.
• C(11)H(11)F(3)N(2)O(2) is a compound with potential applications in various chemical fields.

Purpose of the Study:

• To elucidate the precise molecular geometry and crystal packing of C(11)H(11)F(3)N(2)O(2).
• To analyze the planarity of the central urea moiety and its relationship with the aromatic ring.
• To investigate intermolecular interactions, specifically hydrogen bonding, within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the atomic coordinates and unit cell parameters.
• Analysis of bond lengths, bond angles, and dihedral angles to describe the molecular conformation.
• Identification and analysis of hydrogen bonding networks through crystallographic data.

Main Results:

• The central -N-C(=O)-N- unit of C(11)H(11)F(3)N(2)O(2) was found to be essentially planar, with a maximum deviation of 0.013(2) Å.
• A dihedral angle of 57.33(9)° was observed between the planar urea unit and the benzene ring.
• The morpholine ring adopted a chair conformation.
• Molecules were observed to form chains along the [001] direction through N-H⋯O hydrogen bonds.

Conclusions:

• The study provides a detailed structural characterization of C(11)H(11)F(3)N(2)O(2).
• The observed planarity and specific dihedral angle offer insights into the electronic and steric properties of the molecule.
• The identified hydrogen bonding pattern is key to understanding the solid-state structure and potential material properties.