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Updated: May 10, 2026

Facile Preparation of 4-Substituted Quinazoline Derivatives
Published on: February 15, 2016
3-(4-Methoxybenzyl)-1,5-benzo-thiazepin-4(5H)-one
R Selvakumar1, M Bakthadoss, S Vijayakumar
1Department of Organic Chemistry, University of Madras, Maraimalai Campus, Chennai 600 025, India.
This study details the crystal structure of a novel organic compound, C17H15NO2S. Molecular analysis reveals specific hydrogen bonding and pi-pi interactions forming a 3D network.
Area of Science:
- Organic Chemistry
- Crystallography
- Supramolecular Chemistry
Background:
- Understanding the three-dimensional structure of organic molecules is crucial for predicting their properties and reactivity.
- Benzothiazepine derivatives are known for their diverse biological activities, necessitating detailed structural characterization.
Purpose of the Study:
- To elucidate the crystal structure and intermolecular interactions of the title compound, C17H15NO2S.
- To analyze the conformational preferences of the thiazepine ring and the overall supramolecular assembly.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the molecular and crystal structure.
- Analysis of hydrogen bonding (N-H⋯O) and π-π stacking interactions was performed.
Main Results:
- The thiazepine ring adopts a distorted twist-boat conformation.
- Inversion-related molecules form dimers via N-H⋯O hydrogen bonds, creating R2(2)(8) ring motifs.
- These dimers assemble into a 3D network through C-H⋯π and π-π interactions, with a benzene ring centroid distance of 3.656(3) Å.
Conclusions:
- The study provides a detailed structural description of C17H15NO2S, highlighting its conformational characteristics.
- The identified intermolecular interactions dictate the formation of a robust three-dimensional supramolecular architecture.
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