{
  "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=126570078",
  "ord_data_issue": null,
  "title": "A Validated “Pool and Split” Approach to Screening and Optimization of Copper-Catalyzed C–N Cross-Coupling Reactions",
  "doi": "10.1021/acs.joc.0c02392",
  "journal": "JOC",
  "publication_date": "2020-12-31",
  "authors": [
    "Raphael R. Steimbach",
    "Philipp Kollmus",
    "Marco Santagostino"
  ],
  "article_open_access": {
    "status": "closed",
    "license": null
  },
  "dataset_size_estimate": null,
  "experiment_type": null,
  "ord_priority": null,
  "ord_difficulty": null,
  "source_data_kind": "si_pdf_tables",
  "smiles_in_source": "no",
  "needs_author_contact": false,
  "data_locations": [
    {
      "url": "https://acs.figshare.com/articles/journal_contribution/A_Validated_Pool_and_Split_Approach_to_Screening_and_Optimization_of_Copper-Catalyzed_C_N_Cross-Coupling_Reactions/13507771",
      "what": "SI PDF jo0c02392_si_001.pdf (24 pp): scatter plot of pool-and-split results, HPLC traces, DoE experimental matrices with assay% (FFD for 4-bromoanisole + N-benzylmethylamine; CCD for 5-bromo-1H-indole + N-benzylmethylamine; full factorial for tert-butyl carbazate + iodopyridine), NMR spectra",
      "license": "CC BY-NC 4.0 as labelled on the ACS figshare mirror"
    },
    {
      "url": "https://acs.figshare.com/articles/dataset/A_Validated_Pool_and_Split_Approach_to_Screening_and_Optimization_of_Copper-Catalyzed_C_N_Cross-Coupling_Reactions/13507774",
      "what": "jo0c02392_si_002.txt, a VBA script for exporting HPLC data (not reaction data)",
      "license": "CC BY-NC 4.0 as labelled on the ACS figshare mirror"
    },
    {
      "url": "https://doi.org/10.1021/acs.joc.0c02392",
      "what": "Article (JOC 2020) with the pool-and-split screening design, pools and main results",
      "license": "closed (ACS)"
    }
  ],
  "notes": "This paper describes Cu-catalysed C-N cross-coupling screening that uses pooled copper sources, ligands and bases followed by deconvolution (JOC 2020, Boehringer Ingelheim). The SI PDF is on the ACS figshare mirror, labelled CC BY-NC 4.0. It contains DoE experimental matrices with HPLC assay% that can be extracted as text: FFD with 10 runs, CCD with 20 runs over two reaction blocks, and replicated full factorial with 32 runs. The pool-and-split screening data are shown as a scatter plot in the SI and in the main article, which is paywalled. The second SI file is a VBA HPLC-export script, not data. Pitfalls: assay% is HPLC area-based; some side products are reported in mAU, not %; compound numbers refer to structures drawn in the main article; pooled wells contain several catalysts, ligands and bases at once.",
  "verification_caveats": "Pooled screening wells contain mixtures of Cu sources, ligands and bases, so multiple catalyst/ligand components must go into one reaction. DoE factors are recorded in coded and real units. Outcomes are HPLC assay% (area-based), with some side-product values in mAU. Structures are identified by compound number and must be resolved against the main article. The scatter-plot screening data may be only partly recoverable."
}