Journal article
Data-mining the diaryl(thio)urea conformational landscape: Understanding the contrasting behavior of ureas and thioureas with quantum chemistry
- Abstract:
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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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- Files:
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(Accepted manuscript, pdf, 812.6KB)
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(Accepted manuscript, pdf, 690.3KB)
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- Publisher copy:
- 10.1016/j.tet.2018.12.033
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Authors
Bibliographic Details
- 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:
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1464-5416
- ISSN:
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0040-4020
- Source identifiers:
-
959475
Item Description
- Keywords:
- Pubs id:
-
pubs:959475
- UUID:
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uuid:c76f51f9-27ea-4ea6-a3ee-a7d6af2047db
- Local pid:
- pubs:959475
- Deposit date:
- 2019-02-11
Terms of use
- Copyright holder:
- Elsevier Ltd
- Copyright date:
- 2018
- Notes:
- Copyright © 2018 Elsevier Ltd. This is the accepted manuscript version of the article. The final version is available online from Elsevier at: https://doi.org/10.1016/j.tet.2018.12.033
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