2-[(E)-(2,4,6-Trichloro-phen-yl)imino-meth-yl]phenol

Area of Science:

• Crystallography
• Molecular Structure Analysis
• Organic Chemistry

Background:

• Understanding the precise three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Crystal structure analysis provides fundamental insights into intermolecular forces and packing arrangements.

Purpose of the Study:

• To elucidate the detailed molecular and crystal structure of the title compound, C(13)H(8)Cl(3)NO.
• To characterize the geometric parameters, including bond lengths, bond angles, and dihedral angles.
• To identify and analyze significant intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular structure.
• Analysis of crystallographic data to identify bond lengths, angles, and conformation.
• Identification of hydrogen bonding and π-π stacking interactions based on atomic coordinates.

Main Results:

• The molecule C(13)H(8)Cl(3)NO adopts a trans configuration around the C=N bond (1.278 Å).
• Benzene rings exhibit a dihedral angle of 24.64°.
• An intramolecular O-H⋯N hydrogen bond forms an S(6) ring motif, stabilizing the structure.
• Observed π-π stacking interactions with centroid-centroid distances of 3.6893 Å.

Conclusions:

• The crystal structure of C(13)H(8)Cl(3)NO is characterized by specific geometric features and stabilizing intermolecular forces.
• Intramolecular hydrogen bonding and π-π stacking play key roles in the molecular packing and stability.
• The detailed structural information provides a basis for further studies on the compound's chemical behavior.