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Updated: Jun 1, 2026
11:01
Preparation and In Vivo Use of an Activity-based Probe for N-acylethanolamine Acid Amidase
Published on: November 23, 2016
N-(2,4-Dimethyl-phen-yl)-4-methyl-benzamide
Summary
This study details the molecular structure of a compound, revealing specific bond orientations and benzene ring angles. Crystal analysis shows molecules forming chains via hydrogen bonds, with a unique twinning characteristic observed.
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.
- Amide groups and aromatic rings are common structural motifs in pharmaceuticals and materials science.
Purpose of the Study:
- To elucidate the detailed molecular structure and crystal packing of the title compound, C(16)H(17)NO.
- To investigate the spatial relationships between the amide group and the phenyl rings, and the intermolecular interactions in the solid state.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of bond lengths, bond angles, dihedral angles, and intermolecular interactions (hydrogen bonding).
Main Results:
- The N-H and C=O bonds are anti, with a dihedral angle of 75.8° between the benzene rings.
- The amide group exhibits significant twists (28.1° and 76.3°) relative to the phenyl ring planes.
- Intermolecular N-H⋯O hydrogen bonds form chains along the c-axis.
- The crystal displayed hemihedral twinning with a specific twofold rotation axis.
Conclusions:
- The study provides a precise structural characterization of C(16)H(17)NO, highlighting significant conformational features.
- The observed hydrogen bonding pattern dictates the crystal's supramolecular architecture.
- The presence of hemihedral twinning offers insights into crystal growth and symmetry.
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