{
  "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=126570075",
  "ord_data_issue": null,
  "title": "Reaction screening in multiwell plates: high-throughput optimization of a Buchwald–Hartwig amination",
  "doi": "10.1038/s41596-020-00452-7",
  "journal": "Nature Protocols",
  "publication_date": "2021-01-11",
  "authors": [
    "Adam Cook",
    "Roxanne Clément",
    "Stephen G. Newman"
  ],
  "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://www.nature.com/articles/s41596-020-00452-7",
      "what": "Article landing page (Nat Protoc 2021, 16, 1152). The article is closed access. Figure captions are visible, including Fig. 7, the 96-well dosing layout (plate map).",
      "license": "closed article (Springer Nature TDM licence only)"
    },
    {
      "url": "https://media.springernature.com/original/springer-static/esm/art%3A10.1038%2Fs41596-020-00452-7/MediaObjects/41596_2020_452_MOESM1_ESM.pdf",
      "what": "Supplementary Information PDF (~1.5 MB). Contains the procedure, ligand structures (SI Fig. 1), plate yield heatmaps (SI Figs. 3-5), Supporting Table 1 with yields per well for plates A/B/C plus standard deviations, per-ligand/base/halide averages (SI Figs. 9-12), and a 1 mmol scale-up with 71% isolated yield.",
      "license": "publisher SI, no open licence stated"
    },
    {
      "url": "https://www.nature.com/articles/s41596-020-00452-7/figures/7",
      "what": "Fig. 7, the plate dosing layout (which ligand, base and halopyrimidine is in each well). Needed to map wells to conditions.",
      "license": "closed article figure"
    },
    {
      "url": "https://media.springernature.com/original/springer-static/esm/art%3A10.1038%2Fs41596-020-00452-7/MediaObjects/41596_2020_452_MOESM2_ESM.pdf",
      "what": "Reporting Summary PDF (~120 KB). No reaction data.",
      "license": "publisher SI"
    }
  ],
  "notes": "Data source: the Supplementary Information PDF on nature.com (open download, about 1.5 MB). Supporting Table 1 lists GC yields for all 96 wells (A1-H12) of three replicate plates (A, B, C). Yields come from a 5-point calibration against 1,3,5-trimethoxybenzene as internal standard. Reaction: [Pd(cinnamyl)Cl]2-catalysed N-arylation of 2-pyrrolidone with 2-chloro- or 2-bromopyrimidine in toluene at 100 °C for 16 h. Variables are 12 ligands (RuPhos, Xantphos, DPEPhos, IPr, PCy3, dppf, BINAP, dcype, DavePhos, tBuXPhos, SPhos, P(o-tolyl)3) and 4 bases (NaOtBu, Cs2CO3, KHMDS, DBU). The well-to-condition map is in article Fig. 7. Check it against the ligand, base and halide averages in SI Figs. 9-12. Plates A and B used a hotplate and gravity filtration. Plate C used a tumble stirrer and pressurised filtration, so record the equipment per plate. The source has no SMILES. All components are common commercial reagents and can be resolved by name. A 1 mmol round-bottom-flask scale-up (71% isolated yield) can be included as one extra reaction.",
  "verification_caveats": "Each well was run in triplicate on separate plates. Recommended: one Reaction per well per plate (288 reactions), not averaged outcomes. The plate map comes from a closed-access figure, so check it against the SI summary averages. Some wells report 0% yield. Plate C used different stirring/filtration hardware. Outcomes are GC calibrated yields, not isolated yields."
}