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Updated: Jun 1, 2026
11:51
Facile Preparation of 4-Substituted Quinazoline Derivatives
Published on: February 15, 2016
3-(3-Bromo-benz-yl)isoquinolin-1(2H)-one
Summary
This study characterizes the crystal structure of a novel organic compound, C(16)H(12)BrNO. The research reveals a significant inter-planar dihedral angle and specific hydrogen bonding interactions in its molecular arrangement.
Area of Science:
- Crystallography
- Organic Chemistry
- Materials Science
Background:
- Understanding molecular interactions and spatial arrangements is crucial in organic chemistry.
- Crystal packing influences material properties and reactivity.
- Characterizing novel organic compounds provides foundational data for further research.
Purpose of the Study:
- To determine the precise three-dimensional structure of the title compound, C(16)H(12)BrNO.
- To analyze the intermolecular interactions, specifically hydrogen bonding, within the crystal lattice.
- To quantify the dihedral angle between the ring systems in the molecule.
Main Methods:
- Single-crystal X-ray diffraction was employed to obtain the crystallographic data.
- The crystal structure was solved and refined using standard crystallographic software.
- Intermolecular interactions, including hydrogen bonds, were identified and analyzed.
Main Results:
- The crystal structure of C(16)H(12)BrNO was successfully determined.
- An inter-planar dihedral angle of 75.95(3)° was measured between the ring systems.
- Centrosymmetric molecular pairs linked by classical N-H⋯O hydrogen bonds were observed in the crystal packing.
Conclusions:
- The study provides a detailed structural description of C(16)H(12)BrNO.
- The identified hydrogen bonding network offers insights into the compound's solid-state behavior.
- The precise geometric parameters establish a basis for computational studies and structure-property relationship investigations.
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