N-[2-(2-Chloro-phen-yl)-2-hydroxy-ethyl]propan-2-aminium chloride

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure

Background:

• Understanding the three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Ethylamine derivatives are common structural motifs in pharmaceuticals and materials science.
• Crystal structure analysis provides precise details on molecular conformation and intermolecular interactions.

Purpose of the Study:

• To determine the precise crystal structure of the title compound, C(11)H(17)ClNO(+)·Cl(-).
• To elucidate the spatial orientation of the ethylamine side chain relative to the benzene ring.
• To identify and characterize intermolecular interactions, such as hydrogen bonding, within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction was employed to collect diffraction data.
• The crystal structure was solved and refined using standard crystallographic software.
• The orientation of the ethylamine group and hydrogen bonding networks were analyzed.

Main Results:

• The ethylamine side chain exhibited an orientation approximately perpendicular to the benzene ring, with a dihedral angle of 83.5(3)°.
• Intermolecular O-H⋯Cl and N-H⋯Cl hydrogen bonds were identified, indicating significant intermolecular interactions.
• The crystal was characterized as an inversion twin with a domain ratio of 0.51(10):0.49(10).

Conclusions:

• The study provides a detailed molecular and crystallographic description of the title compound.
• The observed perpendicular orientation and hydrogen bonding suggest specific packing forces influencing the solid-state structure.
• The presence of twinning offers insights into crystal growth mechanisms and potential challenges in data collection.