Data from: Nitroalkanes as ketone synthetic equivalent in C-N and C-S bond formation reaction
Data files
Jul 02, 2025 version files 115.88 MB
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FID_for_publication.zip
115.88 MB
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README.md
1.17 KB
Abstract
The umpolung strategy has been explored with 2-nitropropane derivatives featuring stabilized carbanion to latent ketone equivalents. The consequence of changing intrinsic polarity at -carbon of nitroalkanes induces simultaneous installation of the C-N bond at geminal and C-S bond at vicinal positions of the nitro functionality. Although the vicinal position of nitroalkanes bears poor electronic bias, the latent ketone formation facilitates C-S bond formation in the dithiole-3-thione core structure. The application of this methodology is also demonstrated with the synthesis of amino derivatives of isothia-zole-3-thione.
Access this dataset on Dryad
DOI:10.5061/dryad.612jm64gh
FAIR Data is available as Supporting Information for Publication and includes the primary NMR FID files for compounds 6pb’, 3e”a, 3e”u, 3e”x, 3e”x, 3f”a, 3g”a, 3p’a, 3p’b, 3p’g, 3p’n, 3aa-3za, 3a’a-3e’a, 3en, 3pa-3pz, 3pa’, 4aqq, 4b’qq, 4m’qq, 4naq, 4paq, 4pgq, 4qaq, 4qqq, 4vqq, 4waq, 4yqq, 1a-1z, 1a’-1c’.
Description of the data and file structure
The uploaded file contains folders and subfolders containing NMR data of synthesized molecules with code given to them in the article, which can be verified by opening the fid file using Mnova software. CIF file is also uploaded which contains the SC-XRD data.
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Code/Software
Subscription based software were used to open and process raw data like
- Chemdraw to make structures.
- Mestrenova for processing NMR data.
- Mercury for crystal structure confirmation.
- Spectrum software (PerkinElmer) for IR data.
- Waters software to obtain HRMS data.