# Curate this paper into an ORD dataset

Build an Open Reaction Database (ORD) dataset of the reactions reported in:

- **Paper:** Aryl Amination Using Soluble Weak Base Enabled by a Water-Assisted Mechanism
- **Authors:** Sii Hong Lau, Peng Yu, Liye Chen et al.
- **Published:** JACS, 2020-11-12
- **DOI:** [10.1021/jacs.0c09275](https://doi.org/10.1021/jacs.0c09275)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570080)

The reference input `card` holds these facts, the source-data locations and the notes below in machine-readable form.

## Scope

Every reaction the paper reports with its data: inputs with amounts and roles, conditions, workups, outcomes and provenance, following the `ord-curation` Skill. Submit one ORD Dataset for the paper; if its data come from several screens or methods, keep them together and say so in the dataset description.

## Source data

Source: Lau et al., J. Am. Chem. Soc. 2020, doi:10.1021/jacs.0c09275 (author manuscript PMC7690001; SI PDF deposited in PMC). Chemistry: (Ad3P)Pd-catalyzed C-N coupling of aryl chlorides and bromides using Et3N as a soluble weak base, enabled by water. Data to curate: (1) the HTE screen of solvent, amine base and water for the model reaction 4-chlorobiphenyl + 4-nitroaniline with complex 1 (1 mol%), tabulated in SI Tables S1 and S2 and shown as a heat plot in Figure 1; (2) the substrate scope in Table 1, with isolated yields for (hetero)aryl halides and amine/amide nucleophiles. Mechanistic and kinetic experiments are optional. No SMILES are provided; draw structures from the schemes and SI characterization. Water is an explicit reagent and must be recorded with its amount.

Known locations:

- [https://pmc.ncbi.nlm.nih.gov/articles/PMC7690001/](https://pmc.ncbi.nlm.nih.gov/articles/PMC7690001/): NIH author manuscript and SI PDF (NIHMS1646259-supplement-Supporting_Information.pdf) with Tables S1/S2 (HTE screen), S6, scope and kinetics (license: NIH author manuscript; text-mining and fair use only, no open license)
- [https://doi.org/10.1021/jacs.0c09275](https://doi.org/10.1021/jacs.0c09275): JACS article and Supporting Information (license: ACS standard terms)
- [https://doi.org/10.26434/chemrxiv.12912455.v1](https://doi.org/10.26434/chemrxiv.12912455.v1): ChemRxiv preprint (Crossref has-preprint relation) (license: unknown)

## Pitfalls

HTE outcomes are conversions or assay yields; scope entries are isolated yields, so keep the analysis types distinct. Water is a variable reagent, not an impurity. The heat plot and tables should agree, so cross-check them.

## Deliver

- `dataset`: the ORD Dataset, compressed (`.binpb.gz`, `.pb.gz`, `.txtpb.gz`, `.pbtxt.gz` or `.parquet`), citing the DOI above in every reaction's provenance, with no dataset or reaction IDs.
- `sources`: a `.zip` with a `README.md` (which tables or files each part came from, how structures were checked), the template and spreadsheet or the script or notebook that rebuild the dataset, and `validation.txt`, the output of ORD's validator (ord-schema 0.8.3) on the `dataset` file.

## Before you start

Open the wishlist card. If it is no longer Available, someone has reserved or started it: coordinate with them or choose another paper. Get the source data only through legitimate channels (the publisher's Supporting Information, the repositories above, or the authors). Submitting the finished dataset to ORD, and ORD's separate Dataset Rewards program, follow ORD's own rules.