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Detrusor Underactivity Model in Rats by Conus Medullaris Transection

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Acta Crystallographica. Section E, Structure Reports Online

|May 18, 2011

Summary

This summary is machine-generated.

This study details the crystal structure of a novel pyrrolidinium bromide compound, revealing its unique molecular conformation and intermolecular interactions. The findings provide insights into the packing of complex organic molecules.

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Area of Science:

Crystallography and Molecular Structure
Organic Chemistry
Supramolecular Chemistry

Background:

Understanding the three-dimensional arrangement of atoms in organic compounds is crucial for predicting their properties and reactivity.
Pyrrolidinium salts are a class of compounds with diverse applications, necessitating detailed structural characterization.

Purpose of the Study:

To elucidate the precise molecular conformation and crystal packing of (S)-3-[(aminocarbonyl)diphenylmethyl]-1-[2-(2,3-dihydro-benzofuran-5-yl)ethyl]pyrrolidinium bromide.
To identify and analyze the intermolecular interactions, including hydrogen bonding and van der Waals forces, that stabilize the crystal lattice.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the atomic arrangement and bond lengths/angles.
Conformational analysis was performed to describe the spatial orientation of the pyrrolidine ring and phenyl substituents.
Analysis of intermolecular contacts was conducted to understand crystal packing forces.

Main Results:

The pyrrolidine ring adopts an envelope conformation, with specific dihedral angles observed between the phenyl rings and the pyrrolidine core.
The crystal structure is stabilized by a network of N-H⋯Br and C-H⋯Br/O hydrogen bonds, forming characteristic chain motifs.
A specific carbon atom within the benzofuran ring system exhibits positional disorder, present in a 0.66:0.34 ratio.

Conclusions:

The study provides a detailed structural description of a novel pyrrolidinium bromide, highlighting the interplay of conformational preferences and intermolecular forces.
The observed molecular conformation and hydrogen bonding patterns are key to understanding the solid-state properties of this compound.
The identified disorder offers insights into crystal growth and potential polymorphism.