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|June 25, 2013

Summary

This study details the molecular structure of a novel chloro-substituted compound, 8-chloro-11-{1-[(5-methyl-pyridin-3-yl)meth-yl]piperidin-4-yl-idene}-6,11-di-hydro-5H-benzo[5,6]cyclo-hepta-[1,2-b]pyridine. Structural analysis reveals specific dihedral angles and a weak intramolecular interaction.

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Area of Science:

Organic Chemistry
Crystallography
Medicinal Chemistry

Background:

Understanding the three-dimensional structure of complex organic molecules is crucial for drug design and materials science.
The compound 8-chloro-11-{1-[(5-methyl-pyridin-3-yl)meth-yl]piperidin-4-yl-idene}-6,11-di-hydro-5H-benzo[5,6]cyclo-hepta-[1,2-b]pyridine represents a potentially significant scaffold in medicinal chemistry.

Purpose of the Study:

To elucidate the detailed crystal structure of the title compound.
To analyze the spatial arrangement of its fused ring systems and substituents.
To identify any significant intramolecular interactions influencing molecular conformation.

Main Methods:

Single-crystal X-ray diffraction was employed to determine the molecular structure.
Analysis of bond lengths, bond angles, and dihedral angles provided insights into the molecule's geometry.
Intermolecular and intramolecular interactions were investigated using crystallographic data.

Main Results:

The dihedral angle between the chloro-phenyl and cyclo-hepta-[1,2-b]pyridinyl rings is 56.6(1)°.
A twist of 64.9(4)° was observed between the cyclo-hepta-[1,2-b]pyridinyl and 5-methyl-pyridin-3-yl rings.
The piperizene group adopts a slightly distorted chair conformation, with a weak intramolecular C-H⋯N interaction noted.

Conclusions:

The study provides a precise structural characterization of the title compound.
The observed conformation and interactions offer valuable data for structure-activity relationship (SAR) studies.
These findings contribute to the understanding of benzo[5,6]cyclohepta[1,2-b]pyridine derivatives in chemical and pharmaceutical research.