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Data-mining the diaryl(thio)urea conformational landscape: Understanding the contrasting behavior of ureas and thioureas with quantum chemistry

Abstract:

The conformations adopted by urea and thiourea functional groups influence catalysis and binding. We combine data-mining with quantum chemical calculations to understand the differences in conformational behavior for these two important structural motifs. We developed a Python tool to automate the compilation of X-ray structural information and perform conformational clustering and visualization, based on SMILES input. While diarylureas have an overwhelming preference for the anti,anti-confor...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1016/j.tet.2018.12.033

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More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS Division
Department:
Chemistry
Sub department:
Organic Chemistry
Oxford college:
Merton College
Role:
Author
More by this author
Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Organic Chemistry
Oxford college:
St Hilda's College
Role:
Author
ORCID:
0000-0002-0104-4166
Publisher:
Elsevier Publisher's website
Journal:
Tetrahedron Journal website
Volume:
75
Issue:
6
Pages:
697-702
Publication date:
2018-12-21
Acceptance date:
2018-12-17
DOI:
EISSN:
1464-5416
ISSN:
0040-4020
Source identifiers:
959475
Keywords:
Pubs id:
pubs:959475
UUID:
uuid:c76f51f9-27ea-4ea6-a3ee-a7d6af2047db
Local pid:
pubs:959475
Deposit date:
2019-02-11

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