Title: Lewis acid-base 1,2-addition reactions: synthesis of pyrylium borates from en-ynoate precursors


Citation
Wilkins LC, Hamilton HB, Kariuki BM, et al. (2017). Lewis acid-base 1,2-addition reactions: synthesis of pyrylium borates from en-ynoate precursors. Cardiff University. http://doi.org/10.17035/d.2017.0011648406



Access Rights: Data can be made freely available subject to attribution

Access Method: Click to email a request for this data to opendata@cardiff.ac.uk


Dataset Details

Publisher: Cardiff University

Date (year) of data becoming publicly available: 2017

Coverage start date: 01/06/2015

Coverage end date: 20/12/2016

Data format: .pdf, .cif

Software Required: Software to view NMR spectra e.g. MNova
Software to visualise X-ray structures e.g. Mercury
Avogadro software to visualise DFT calculations.

Estimated total storage size of dataset: Less than 100 megabytes

DOI : 10.17035/d.2017.0011648406

DOI URL: http://doi.org/10.17035/d.2017.0011648406


Description

Treatment of methyl (Z)-2-alken-4-ynoates with the strong Lewis acid tris(pentafluorophenyl) borane, B(C6F5)3, yield substituted zwitterionic pyrylium borate species via an intramolecular 6-endo-dig cyclisation reaction. The supporting information, including figures of the NMR spectra for the compounds and reactions in the paper are included along with experimental procedures. X-ray data are included here which can be visualized using software for X-ray crystal structure determination/visualization which was used to characterise the compounds synthesised. Computation studies by DFT are included.

Results based upon these data are published at http://doi.org/10.1039/c5dt03340c


Keywords

Inspection with x-rays, structure-activity relationships, Structure elucidation, Synthesis

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Last updated on 2019-02-08 at 11:34