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Summary

This study redetermined the crystal structure of 4-[4-(4-chloro-phenyl)-4-hydroxy-piperidin-1-yl]-N,N-dimethyl-2,2-diphenyl-butanamide monohydrate at low temperature, revealing detailed molecular arrangements and hydrogen bonding. The precise structure provides new insights into its crystalline behavior.

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Formation of Dispersible Taohong Siwu Tablets

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Area of Science:

Crystallography
Chemical Structure Analysis
Materials Science

Background:

Accurate crystal structure determination is crucial for understanding molecular properties and interactions.
Previous structural data for the title compound lacked high precision and H-atom coordinates.

Purpose of the Study:

To redetermine the crystal structure of 4-[4-(4-chloro-phenyl)-4-hydroxy-piperidin-1-yl]-N,N-dimethyl-2,2-diphenyl-butanamide monohydrate with enhanced precision.
To include hydrogen atom coordinates for a more complete structural analysis.

Main Methods:

Single-crystal X-ray diffraction at 170 K.
Precise structural analysis including bond lengths, angles, and dihedral angles.
Identification of intermolecular interactions (hydrogen bonds, van der Waals forces).

Main Results:

The crystal structure was determined with significantly higher precision than previous studies.
Hydrogen atom coordinates were successfully included in the structural model.
The molecule exhibits a distorted chair conformation for the piperidin-1-yl ring.
Intermolecular hydrogen bonds (O-H⋯O, O-H⋯N) and weak C-H⋯O interactions form a 2D network.

Conclusions:

The precise low-temperature structure provides a detailed understanding of the compound's molecular conformation and crystal packing.
The identified hydrogen bonding network influences the material's bulk properties.
This high-precision structural data serves as a valuable reference for future studies.