Readme for the documentation of scientific data sets

Author Readme:				Ofial; Armin

Date of creation Readme:		2026-05-12
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Title of the scientific data set:	Reactivity of N-Boc-3-nitro-7-azaindole: adduct characterization and kinetics of the reactions with carbanions

Version:				1.0

Contact:				Ofial, Armin; Dept. Chemistry, LMU Muenchen, Germany; ofial@lmu.de

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Author 1 of scientific data set:	Zhang; Tianyu
Author 1 Identifier:			https://orcid.org/0009-0005-7418-648X
Author 1 Affiliation:			Dept. Chemistry, LMU Muenchen, Germany
Author 1 Contribution:			Researcher, DataCurator

Author 2 of scientific data set:	Ofial; Armin R.
Author 2 Identifier:			https://orcid.org/0000-0002-9600-2793
Author 2 Affiliation::			Dept. Chemistry, LMU Muenchen, Germany
Author 2 Contribution:			ContactPerson, ProjectLeader, DataCurator

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Project name:				Electrophilicity of N-Boc-3-nitro-7-azaindole

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Abstract:				The kinetics of N-Boc-3-nitro-7-azaindole reactions with carbanions were investigated photometrically in DMSO at 293.15 K (subfolder 'kinetics'). 
					Prototypical product structures were characterized by spectroscopic methods (subfolder 'analytics'). 
					Compound labels (that is, 11a for the electrophile N-Boc-3-nitro-7-azaindole and 12a–12h for the nucleophilic carbanions) are identical to those in this Supporting Information.

Keywords:				kinetics, reactivity, electrophiles, time-resolved spectroscopy

Methods for data collection: 		time-dependent photometric measurements, NMR spectroscopy, HRMS measurements
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File list:				The zip file contains 
					(1) a folder 'kinetics' which contains *.txt files with absorbance vs. time data; *.exp files used for the k(obs) determination; *.pdf files with results of the k(obs) determination;
					(2) a folder 'analytics' which contains the data of the spectroscopic product characterization collected in three subfolders:
						(2a) a subfolder 'UV-Vis Wheland adducts' with *.xlsx/*.ods files of time-dependent UV-Vis spectra for mixtures of N-Boc-3-nitro-7-azaindole (11a) with carbanions [opens with Microsoft Office Professional Plus 2016, Microsoft Excel 2016 MSO 16.0].
						(2b) a subfolder 'HRMS Wheland adducts WA' with PDF copies of the HRMS spectra and *.raw files that contain HRMS raw data [opens with the software package FreeStyle 1.8 SP2 QF1 (from ThermoFisher Scientific, https://docs.thermofisher.com/p/desktop-software)].
						(2c) a subfolder 'NMR Wheland adducts WA' with raw (*.zip) and evaluated (*.mnova, opens with the software package MestReNova, used version: 15.0.0-34764, from Mestrelab Research S. L.) data of the one- and two-dimensional NMR spectroscopic characterization data.			  

File formats: 				*.xlsc/*.ods (raw data), *.raw (raw data), *.txt (raw data), *.exp (evaluated data), *.pdf (evaluated data, Supporting Information), *.docx (Supporting Information), *.mnova (evaluated data), various unspecified file formats from spectroscopic data acquisition.

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Remarks: 				T.Z. and A.R.O. thank the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) - project number 530072453 (OF 120/3-1) - for financial support.