2-[Anilino(phen-yl)meth-yl]cyclo-heptan-one

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• Understanding the three-dimensional structure of organic compounds is crucial for predicting their chemical properties and reactivity.
• Conformational analysis helps elucidate the preferred spatial arrangement of atoms within a molecule.
• Intermolecular forces, such as hydrogen bonding, play a significant role in the solid-state packing and properties of crystalline materials.

Purpose of the Study:

• To determine the precise molecular and crystal structure of the title compound (C20H23NO).
• To analyze the conformation of the cyclo-hepta-none ring and the stereochemistry of the substituents.
• To investigate the intermolecular interactions present in the crystalline state.

Main Methods:

• Single-crystal X-ray diffraction was employed to collect diffraction data.
• The crystal structure was solved and refined using standard crystallographic techniques.
• Analysis of the molecular geometry and intermolecular contacts was performed.

Main Results:

• The cyclo-hepta-none ring was found to adopt a twist-chair conformation.
• The amino-methyl substituent was observed in an equatorial position.
• The relative configuration of the two stereocenters was determined to be R,R.
• Molecules are linked by N-H⋯O hydrogen bonds, forming chains along the [100] crystallographic direction.

Conclusions:

• The study provides a detailed structural characterization of the C20H23NO compound.
• The observed conformation and stereochemistry offer insights into the molecule's spatial arrangement.
• The hydrogen bonding network highlights the intermolecular forces governing crystal packing.