{
  "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=126851437",
  "ord_data_issue": null,
  "title": "Cu Oxamate-Promoted Cross-Coupling of α-Branched Amines and Complex Aryl Halides: Investigating Ligand Function through Data Science",
  "doi": "10.1021/acscatal.3c04566",
  "journal": "ACS Catalysis",
  "publication_date": "2023-12-05",
  "authors": [
    "Adrian D. Matthews",
    "Ellyn Peters",
    "John S. Debenham",
    "Qi Gao",
    "Maya D. Nyamiaka",
    "Jianping Pan",
    "Li‐Kang Zhang",
    "Spencer D. Dreher",
    "Shane W. Krska",
    "Matthew S. Sigman",
    "Mycah R. Uehling"
  ],
  "article_open_access": {
    "status": "closed",
    "license": null
  },
  "dataset_size_estimate": 300,
  "experiment_type": "HTE",
  "ord_priority": "Medium",
  "ord_difficulty": "Hard",
  "source_data_kind": "si_pdf_tables",
  "smiles_in_source": "unknown",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://doi.org/10.1021/acscatal.3c04566",
      "what": "Article and SI (per the board notes, ~300 HTE reactions in SI tables). The publisher site blocks automated access, so the SI was not inspected. No DataCite or GitHub deposit was found.",
      "license": "Closed article (Crossref lists only publisher TDM/STM policy URLs); SI copyright publisher"
    }
  ],
  "notes": "ACS Catalysis 2023 (DOI 10.1021/acscatal.3c04566), closed access. About 300 high-throughput experiments on copper/oxamate-promoted C-N cross-coupling of alpha-branched amines with complex aryl halides, used in a data-science study of ligand function. The data is in tables in the SI PDF. SMILES must be determined for the 25 oxamate ligands, and possibly for the complex aryl halide and amine partners. The publisher site blocks automated access, so contributors need to download the SI themselves. No repository deposit was found.",
  "verification_caveats": "Ligand identities must be converted from drawn structures or codes to SMILES and cross-checked. Complex, drug-like aryl halides raise the risk of SMILES errors. The outcome metric (assay yield vs LC area%) and the HTE plate conditions (scale, solvent, base, Cu source, temperature) must be taken from the SI."
}