Replication Data for: Enantioselective molecular recognition in a flexible self-folding cavitand

Dataset

DOI

NMR (Nuclear Magnetic Resonance) spectroscopy data for compounds reported in the associated manuscript. Includes mono-dimensional (1D) and bi-dimensional (2D) experiments: 1D 1H, 1D 13C, 1D 13C DEPTQ (Distorsionless Enhancement by Polarization Transfer, inc. Quaternary nuclei), 2D 1H-13C HSQC (Heteronuclear Single Quantum Correlation), 2D 1H-15N HSQC, 2D 1H-1H COSY (COrrelation SpectroscopY), 2D 1H-1H NOESY (Nuclear Overhasuer effect SpectroscopY), 2D 1H-1H ROESY (Rotating frame Overhause Effect SpectroscopY). a) For new compounds: 1D 1H, 1D 13C, 1D 13C DEPTQ, 2D 1H-13C HSQC, 2D 1H-15N HSQC, 2D 1H-1H COSY, 2D 1H-1H NOESY, 2D 1H-1H ROESY. b) For reported compounds without previously reported or limited spectroscopic data: 1D 1H NMR, 1D 13C NMR, 2D 1H-13C HSQC.

For each compound, a *.mnova file containing the processed data is inluded alongside the raw acquisition data.

The file Compound_chart.pdf includes a detailed relation of available data for each compound, including the compound's structure and labelling according to the reference manuscript.

Identifier
DOI	https://doi.org/10.34810/data571
Related Identifier	IsCitedBy https://doi.org/10.1021/acs.orglett.3c00463
Metadata Access	https://dataverse.csuc.cat/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.34810/data571

Provenance
Creator	Álvarez-Yebra, Rubén ; Galán-Masferrer, Pere ; López-Coll, Ricard ; Lledó, Agustí
Publisher	CORA.Repositori de Dades de Recerca
Contributor	Lledó, Agustí
Publication Year	2023
Funding Reference	Agencia Estatal de Investigación PID2020-113181GB-I00 ; Agència de Gestió d'Ajuts Universitaris i de Recerca (AGAUR), Generalitat de Catalunya 2020 FI_B 00132
Rights	CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess	true
Contact	Lledó, Agustí (Universitat de Girona. Institut de Química Computacional i Catàlisi)

Representation
Resource Type	Experimental data; Dataset
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Version	3.1
Discipline	Chemistry; Natural Sciences