Synthesis, Crystal structure characterization, Hirshfeld surface analysis, and Quantum chemical computations of Ethyl 5-(thiophene-2-carbonyl)thiazole-4-carboxylate

2021 ◽  
pp. 130747
Author(s):  
P. Akhileshwari ◽  
K.R. Kiran ◽  
M.A. Sridhar ◽  
M.P. Sadashiva ◽  
N.K. Lokanath
Keyword(s):  
Crystal Structure ◽  
Surface Analysis ◽  
Quantum Chemical ◽  
Hirshfeld Surface ◽  
Structure Characterization ◽  
Hirshfeld Surface Analysis ◽  
Quantum Chemical Computations

scholarly journals Crystal structure and Hirshfeld surface analysis of 1-[(benzyldimethylsilyl)methyl]-1-ethylpiperidin-1-ium ethanesulfonate

2022 ◽  
Vol 78 (2) ◽  
Author(s):  
Jan-Lukas Kirchhoff ◽  
Stephan G. Koller ◽  
Kathrin Louven ◽  
Carsten Strohmann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Quantum Chemical Calculations ◽  
Surface Analysis ◽  
Intermolecular Interactions ◽  
Quantum Chemical ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
Hirshfeld Surface Analysis ◽  
Molecular Salt

The title molecular salt, C17H30NSi+·C2H5O4S−, belongs to the class of a-aminosilanes and was synthesized by the alkylation of 1-[(benzyldimethylsilyl)methyl]piperidine using diethyl sulfate. This achiral salt crystallizes in the chiral space group P21. One of the Si—C bonds in the cation is unusually long [1.9075 (12) Å], which correlates with the adjacent quaternary N+ atom and was verified by quantum chemical calculations. In the crystal, the components are linked by weak C—H...O hydrogen bonds: a Hirshfeld surface analysis was performed to further investigate these intermolecular interactions and their effects on the crystal packing.

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