4-Bromo-2-[(phenyl-imino)-meth-yl]phenol

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.
• Planarity and intramolecular interactions significantly influence a compound's stability and behavior.

Purpose of the Study:

• To determine the precise molecular geometry of the title compound, C13H10BrNO.
• To investigate the presence and nature of any intramolecular hydrogen bonding.
• To analyze the planarity and inter-ring dihedral angles.

Main Methods:

• Single-crystal X-ray diffraction was employed to obtain precise structural data.
• Analysis of atomic coordinates to assess planarity (r.m.s. deviation).
• Calculation of the dihedral angle between the two aryl rings.

Main Results:

• The compound C13H10BrNO exhibits a nearly planar structure with an r.m.s. deviation of 0.026 Å.
• A small dihedral angle of 1.5(3)° between the two aryl rings was observed.
• An intramolecular O-H⋯N hydrogen bond was detected, forming a stable S(6) ring.

Conclusions:

• The molecular structure of C13H10BrNO is characterized by near planarity and a specific dihedral angle between its aryl rings.
• The identified intramolecular hydrogen bond plays a significant role in stabilizing the molecular conformation.
• These structural findings provide fundamental insights into the solid-state behavior of this bromo-substituted organic compound.