OSCAR: An extensive repository of chemically and functionally diverse organocatalysts

DOI

We introduce OSCAR, a repository of thousands of experimentally derived (OSCAR seed and CSD-extracted) and combinatorially enriched organocatalysts (OSCAR!(NHC) and OSCAR!(DHBD) for N-heterocyclic carbenes and hydrogen bond donors, respectively). The structures and corresponding stereoelectronic properties are publicly available and constitute the starting point to build generative and predictive models for organocatalyst performance.

Identifier
DOI https://doi.org/10.24435/materialscloud:v4-sn
Related Identifier https://doi.org/10.1039/D2SC04251G
Related Identifier https://pubs.rsc.org/en/content/articlelanding/2022/sc/d2sc04251g
Related Identifier https://chemiscope.materialscloud.io/?load=https%3A%2F%2F127.0.0.1%2Fapi%2Frecords%2Fx12qf-mr670%2Ffiles%2FDLPNO-CCSD-chemiscope.json.gz%2Fcontent%3Ffilename%3DDLPNO-CCSD-chemiscope.json.gz%26materials_cloud_doi%3D10.24435%2Fmaterialscloud%3Av4-sn
Related Identifier https://chemiscope.materialscloud.io/?load=https%3A%2F%2F127.0.0.1%2Fapi%2Frecords%2Fx12qf-mr670%2Ffiles%2FOSCAR_NHC-chemiscope.json.gz%2Fcontent%3Ffilename%3DOSCAR_NHC-chemiscope.json.gz%26materials_cloud_doi%3D10.24435%2Fmaterialscloud%3Av4-sn
Related Identifier https://chemiscope.materialscloud.io/?load=https%3A%2F%2F127.0.0.1%2Fapi%2Frecords%2Fx12qf-mr670%2Ffiles%2FOSCAR_DHBD_DFT-chemiscope.json.gz%2Fcontent%3Ffilename%3DOSCAR_DHBD_DFT-chemiscope.json.gz%26materials_cloud_doi%3D10.24435%2Fmaterialscloud%3Av4-sn
Related Identifier https://chemiscope.materialscloud.io/?load=https%3A%2F%2F127.0.0.1%2Fapi%2Frecords%2Fx12qf-mr670%2Ffiles%2FSeed_CSD-chemiscope.json.gz%2Fcontent%3Ffilename%3DSeed_CSD-chemiscope.json.gz%26materials_cloud_doi%3D10.24435%2Fmaterialscloud%3Av4-sn
Related Identifier https://archive.materialscloud.org/communities/mcarchive
Related Identifier https://doi.org/10.24435/materialscloud:y2-9c
Metadata Access https://archive.materialscloud.org/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai:materialscloud.org:1449
Provenance
Creator Gallarati, Simone; van Gerwen, Puck; Laplaza, Ruben; Vela, Sergi; Fabrizio, Alberto; Corminboeuf, Clemence
Publisher Materials Cloud
Contributor Corminboeuf, Clemence
Publication Year 2022
Rights info:eu-repo/semantics/openAccess; Creative Commons Attribution 4.0 International; https://creativecommons.org/licenses/by/4.0/legalcode
OpenAccess true
Contact archive(at)materialscloud.org
Representation
Language English
Resource Type info:eu-repo/semantics/other
Format application/gzip; application/octet-stream; text/csv; text/plain; text/markdown
Discipline Materials Science and Engineering