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	https://ror.org/01bg62x04 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
Format	application/octet-stream; text/plain; charset=US-ASCII; text/plain; application/pdf; image/png
Size	262144; 131072; 16777216; 4194304; 8555; 8543; 8541; 8458; 9617; 8635; 9618; 8637; 8642; 9620; 8459; 8460; 8606; 8457; 9616; 8454; 9619; 8456; 8461; 9614; 8496; 8671; 8643; 8644; 8634; 8608; 9326; 8632; 619; 629; 612; 632; 627; 621; 630; 567; 631; 555; 572; 548; 552; 545; 8832; 8648; 9771; 8646; 8773; 8775; 8647; 9774; 8834; 8777; 8649; 9770; 8650; 8836; 9773; 8772; 9756; 9776; 8771; 8631; 8788; 8841; 8665; 8837; 8833; 8645; 8805; 9764; 8802; 9772; 8818; 8803; 9500; 8887; 8882; 4137982; 4141362; 7460595; 5309536; 7488474; 6861154; 3770220; 5522118; 12140855; 4096021; 9084894; 9109318; 506780; 386457; 359615; 357066; 357438; 358926; 358645; 361481; 355395; 3747946; 351788; 4459931; 4087071; 365061; 4464876; 4101262; 3670339; 3734935; 4105768; 4080908; 3721810; 4075617; 3717686; 4061432; 3720745; 4349382; 4331424; 4065151; 4086249; 4062504; 4047710; 4032930; 4022873; 3676843; 3689376; 3714674; 3712958; 3724683; 4079974; 4463488; 4022678; 4008411; 15316047; 4460134; 727058; 3680377; 3678773; 353547; 489; 501; 864; 771; 643; 874; 858; 861; 395; 777; 857; 871; 772; 2138; 1324; 1600; 5770; 1329; 1472; 1922; 6252; 1522; 1237; 1460; 1252; 3776; 4509; 1338; 1601; 5301; 4091910; 1359; 1362; 1293; 1357; 1361; 1360; 1175; 1295; 156478; 6821; 2088; 384; 244; 512; 4405; 2389; 3287; 6736; 3317; 5654; 5625; 3363; 5134; 5135; 1892; 26; 497; 229; 405; 607; 202; 615; 595; 471; 451; 537; 538; 540; 602; 462; 601; 463; 535; 460; 604; 603; 448; 539; 599; 542; 362498; 4075; 4083; 4074; 4072; 2288; 2236; 2245; 2252; 2249; 2246; 2228; 2298; 2222; 2253; 2289; 2209; 2247; 2244; 2211; 2287; 2259; 2210; 2237; 2285; 2233; 2250; 2262; 2286; 2203; 2241; 2251; 2261; 2248; 2297; 2270; 2242; 2310; 2308; 2312; 2197; 2311; 2313; 2304; 2266; 2240; 2268; 2314; 2309; 2198; 2254; 2269; 2305; 2267; 2188; 2235; 2205; 2191; 2229; 2213; 2275; 2230; 2202; 2196; 2231; 2219; 2238; 2225; 2274; 0; 2061; 4557; 9657; 3625; 6886; 3589; 9439; 8173; 623; 624; 1802240; 2097152; 1048576; 1784; 1783; 4009; 3112; 3117; 26767; 104643; 1315; 1517; 2802; 3917; 2750; 1930; 3371; 807; 2993; 1149; 3192; 1244; 5111; 2204; 1980; 3545; 1806; 3082; 1105; 1072; 3243; 1158; 3552; 5357; 1912; 2063; 38; 45; 46; 47; 6; 44; 58; 41; 52; 36; 43; 56; 55; 57; 34; 48; 59; 1473; 2929; 768; 1070; 654; 784; 1590; 652; 1099; 2107; 1016; 2145; 870; 3979; 4695; 3944; 24809; 26102; 24711; 433
Version	3.1
Discipline	Chemistry; Natural Sciences