{

"source": "ORD Dataset Wishlist",

"snapshot_date": "2026-09-25",

"ord_wishlist_status_at_snapshot": "Available",

"ord_wishlist_card": "https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126794871",

"ord_data_issue": null,

"title": "Leveraging Data Science to Elucidate Ligand Features for Pd-Catalyzed Enantioretentive N-Arylations of Cyclic α-Substituted Amines in Aqueous Media",

"doi": "10.1021/jacs.5c07224",

"journal": "JACS",

"publication_date": "2025-07-30",

"authors": [

"Andrew R. Ickes",

"Jordan P. Liles",

"Niginia Borlinghaus",

"Jeremy J. Henle",

"Rafal Swiatowiec",

"Niharika Prakash Kaushik",

"Wilfried M. Braje",

"Kaid C. Harper",

"Shashank Shekhar",

"Matthew S. Sigman"

],

"article_open_access": {

"status": "closed",

"license": null

},

"dataset_size_estimate": 121,

"experiment_type": null,

"ord_priority": "High",

"ord_difficulty": "Easy",

"source_data_kind": "si_spreadsheet_or_csv",

"smiles_in_source": "yes",

"needs_author_contact": false,

"data_locations": [

{

"url": "https://doi.org/10.1021/jacs.5c07224",

"what": "JACS article and Supporting Information (ORD curators report a spreadsheet with SMILES plus calculated ligand parameters)",

"license": "ACS publisher licence (Crossref lists only stm-asf policy URLs; article closed access); SI licence unknown"

}

],

"notes": "Source: J. Am. Chem. Soc. 2025, DOI 10.1021/jacs.5c07224 (Pd-catalysed enantioretentive N-arylation of cyclic alpha-substituted amines in aqueous media, about 121 reactions). According to the dataset wishlist, the reaction data is in a spreadsheet in the Supporting Information and includes SMILES. Tip from ORD curators: the calculated ligand parameters can be added to the ligand components as ORD 'features', ideally one feature per spreadsheet column. The article is not open access. Download the SI from the publisher and cite the paper DOI in the dataset. Do not redistribute the SI file itself.",

"verification_caveats": "The reaction conditions (the aqueous or surfactant medium, base, Pd source and temperature) may be given only in the SI text, not in the spreadsheet, and must be merged in by hand. Chiral amine stereochemistry must be kept in the SMILES, and enantiospecificity or ee outcomes need correct ORD measurement types. Ligand descriptor features are optional but add columns to check. We could not confirm the SI contents here (ACS blocks automated access)."

}