Data from: Syntheses of bridged fenestranes via stepwise intramolecular Diels–Alder reaction and nitrone cycloaddition and their structural analyses
Data files
Apr 20, 2026 version files 37.42 MB
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calculation_data.zip
8.39 MB
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NMR_raw_1.zip
9.68 MB
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NMR_raw_2.zip
7.34 MB
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NMR_raw_3.zip
12 MB
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README.md
1.72 KB
Abstract
Fenestranes contain four rings sharing one carbon atom and have garnered considerable attention because of their physicochemical properties. We synthesized bridged fenestranes with an asymmetrical skeleton via stepwise cycloadditions including intramolecular Diels–Alder reaction and nitrone cycloaddition. A total of nine fenestranes were synthesized, and the obtained framework was modified to access different derivatives. X-ray crystallography analysis and DFT calculations of the fenestranes revealed that the central carbon was sufficiently flattened even when the fenestrane skeleton was partially cleaved.
Description of the data and file structure
This dataset contains experimental and computational data supporting the associated ACS manuscript.
NMR_raw_1.zip
Raw NMR data files in .jdx JCAMP-DX data for accessibility format and original JEOL .jdf data reported in the manuscript.
Includes 1H and 13C NMR spectra.
Files are named according to the compound numbers in the manuscript.
NMR_raw_2.zip
Raw NMR data files in .jdx JCAMP-DX data for accessibility format and original JEOL .jdf data reported in the manuscript.
Includes 1H and 13C NMR spectra.
Files are named according to the compound numbers in the manuscript.
NMR_raw_3.zip
Raw NMR data files in .jdx JCAMP-DX data for accessibility format and original JEOL .jdf data reported in the manuscript.
Includes 1H and 13C NMR spectra.
Files are named according to the compound numbers in the manuscript.
calculation_data.zip
Computational chemistry data.
Folder structure:
- Diels-Alder reaction
- SM and SMiso for reactant structure
- TS and TSiso for transition state
- TM and TMiso for product
- nitrone cycloaddition
- SM and SMiso for reactant structure
- TS and TSiso for transition state
- TM and TMiso for product
- additional_optimizations
File types:
- .gjf: Gaussian input files
- .out: Gaussian output files
Each file is labeled according to the compound numbers in the manuscript.
Level of theory: B3LYP/6-31+G(d,p)\
Abbreviations
NMR = Nuclear Magnetic Resonance
JDF = JEOL Data Format
Code/Software
JEOL Delta, Gaussian 16
NMR spectroscopy, DFT calculations
