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Published on: November 23, 2016
N-[3-(2-Methyl-phen-yl)isoquinolin-1-yl]formamide
Fu Na Cui1, Jun Qi Li, Xiao Li Chen
1The State Key Laboratory Breeding Base of Green Chemistry-Synthesis Technology, College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310014, People's Republic of China.
Summary
This study details the crystal structure of a cis formamide isomer, C(17)H(14)N(2)O. Molecules self-assemble via hydrogen bonds into dimers, revealing specific molecular orientations.
Area of Science:
- Organic Chemistry
- Crystallography
- Molecular Structure
Background:
- Understanding molecular conformation is crucial in chemistry.
- Formamide isomers and their structural properties are of interest.
- Isoquinoline derivatives exhibit diverse biological and chemical activities.
Purpose of the Study:
- To elucidate the crystal structure of the title compound, C(17)H(14)N(2)O.
- To analyze the molecular geometry and intermolecular interactions.
- To characterize the solid-state arrangement of the cis formamide isomer.
Main Methods:
- Single-crystal X-ray diffraction was employed to determine the crystal structure.
- Analysis of bond lengths, bond angles, and dihedral angles.
- Identification of intermolecular interactions, specifically hydrogen bonding.
Main Results:
- The compound crystallizes as a cis formamide isomer.
- A near-perpendicular arrangement was observed between the isoquinoline and benzene fragments (dihedral angle = 81.79°).
- The formamide group is nearly coplanar with the isoquinoline unit (dihedral angle = 1.66°).
- Intermolecular N-H⋯O hydrogen bonds were identified, forming centrosymmetric dimers.
Conclusions:
- The crystal structure reveals a specific conformation of the cis formamide isomer.
- The observed dihedral angles dictate the overall molecular shape.
- Hydrogen bonding plays a key role in the self-assembly of molecules in the solid state.
