N-(2-Fluoro-phen-yl)-2,6-dimethyl-1,3-dioxan-4-amine

Area of Science:

• Crystallography
• Organic Chemistry
• Molecular Structure Analysis

Background:

• Understanding the precise three-dimensional arrangement of atoms in organic molecules is crucial for predicting their properties and reactivity.
• Detailed structural analysis provides fundamental insights into intermolecular forces and crystal packing.

Purpose of the Study:

• To elucidate the crystal structure and molecular conformation of the title compound, C12H16FNO3.
• To investigate the intermolecular interactions, specifically hydrogen bonding, governing the crystal packing.

Main Methods:

• Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
• Analysis of the crystal structure involved identifying bond lengths, bond angles, conformational analysis, and hydrogen bonding networks.

Main Results:

• The dioxane ring in C12H16FNO3 adopts a chair conformation with equatorial methyl groups and amine nitrogen.
• A dihedral angle of 43.16(8)° was observed between the dioxane and phenyl rings.
• Centrosymmetric dimers formed by C-H⋯O hydrogen bonds link molecules, further assembling into [100] chains; the N-H group is not involved in hydrogen bonding.

Conclusions:

• The study provides a detailed description of the solid-state structure of C12H16FNO3.
• The identified hydrogen bonding patterns highlight the significant role of weak interactions in the crystal architecture.
• The conformational and packing analysis contributes to the understanding of structure-property relationships in similar fluorinated organic compounds.