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Acta Crystallographica. Section E, Structure Reports Online

|March 14, 2012

Summary

This study details the crystal structure of a complex benzofuro[3,2-e]isoquinoline derivative. Molecular conformations and hydrogen bonding in the solid state were analyzed, revealing key structural features.

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Area of Science:

Organic Chemistry
Crystallography
Structural Chemistry

Background:

The benzofuro[3,2-e]isoquinoline core is a significant scaffold in medicinal chemistry.
Understanding the three-dimensional structure of complex organic molecules is crucial for drug design and development.

Purpose of the Study:

To elucidate the crystal structure and molecular conformation of a specific benzofuro[3,2-e]isoquinoline derivative.
To investigate intermolecular interactions, such as hydrogen bonding, in the solid state.

Main Methods:

Single-crystal X-ray diffraction analysis was employed to determine the crystal structure.
Conformational analysis of the fused ring system was performed.
Hydrogen bonding networks were identified and characterized.

Main Results:

The title compound, a benzofuro[3,2-e]isoquinoline derivative, was characterized in its crystalline form.
Specific conformations were identified for the six-membered rings (chair, half-boat) and the dihydro-furan ring (envelope).
O-H⋯O and O-H⋯Br hydrogen bonds were observed, linking the molecular components in the crystal lattice.

Conclusions:

The study provides detailed structural insights into a complex heterocyclic system.
The determined crystal packing and hydrogen bonding patterns offer valuable information for understanding structure-activity relationships.
Absolute stereochemistry was inferred from precursor materials.