N-Ethyl-2,2-dimethyl-N-(3-methyl-phen-yl)propanamide

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.
• Crystal structure analysis provides precise details about molecular conformation and intermolecular forces.

Purpose of the Study:

• To elucidate the detailed molecular conformation and crystal packing of the title compound (C14H21NO).
• To identify and characterize the intermolecular interactions governing the solid-state structure.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of bond lengths, bond angles, torsion angles, and non-covalent interactions (C-H···O and C-H···π) was performed.

Main Results:

• The conformation across the N-C(O) bond was determined to be syn-periplanar, with a specific C-N-C-C torsion angle of -5.9°.
• Disorder in the ethyl group attached to the nitrogen atom was observed, with specific occupancy ratios for the disordered sites.
• Weak C-H···O interactions form C(8) chains along the [001] direction, and C-H···π interactions link molecules along the c-axis.

Conclusions:

• The study provides a precise structural description of the C14H21NO compound, highlighting the syn-periplanar conformation.
• The identified weak intermolecular interactions (C-H···O and C-H···π) play a significant role in the observed crystal packing and molecular assembly.