# Curate this paper into an ORD dataset

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

- **Paper:** Stereoconvergent and -divergent Synthesis of Tetrasubstituted Alkenes by Nickel-Catalyzed Cross-Couplings
- **Authors:** Daniel Zell, Cian Kingston, Janis Jermaks et al.
- **Published:** JACS, 2021-11-04
- **DOI:** [10.1021/jacs.1c08399](https://doi.org/10.1021/jacs.1c08399)
- **ORD wishlist card:** [open on GitHub](https://github.com/orgs/open-reaction-database/projects/11?pane=issue&itemId=126570059)

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

Ni-catalysed cross-couplings giving stereodefined tetrasubstituted alkenes (JACS 2021; academic-industrial collaboration with data-science ligand analysis). A ChemRxiv preprint exists (10.26434/chemrxiv-2021-sb0fn) and may offer a more accessible SI than the ACS page. The data format (screening tables, ligand descriptor spreadsheets, substrate scope) has not been checked. Scope first which tables are reaction data. Ligand-descriptor or regression tables are not reactions.

Known locations:

- [https://doi.org/10.1021/jacs.1c08399](https://doi.org/10.1021/jacs.1c08399): JACS 2021 article and SI (not fetched; ACS blocks automated access). (license: closed article (ACS))
- [https://doi.org/10.26434/chemrxiv-2021-sb0fn](https://doi.org/10.26434/chemrxiv-2021-sb0fn): ChemRxiv preprint, which may carry SI files (the ChemRxiv API returned a Cloudflare challenge). (license: unknown (ChemRxiv licences vary))

## Pitfalls

Outcomes probably include E/Z ratios or stereoselectivity as well as yields. They need selectivity measurements and correct alkene stereochemistry in SMILES. Organometallic coupling partners need careful representation. There may be several reaction templates (stereoconvergent vs stereodivergent).

## 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.