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University of California-Davis: Dataset Details, ID=WUPVOS

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Superfund Research Program

Development and Application of Integrated In Vitro and Cell-Based Bioassays

Project Leader: Michael S. Denison
Co-Investigator: Isaac N. Pessah
Grant Number: P42ES004699
Funding Period: 1995-2015
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Title: CCDC 178195: Experimental Crystal Structure Determination

Accession Number: WUPVOS

Link to Dataset: https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=WUPVOS

Repository: Cambridge Structural Database (CSD)

Data Type(s): 3D Structural

Experiment Type(s): Single-crystal X-ray Diffraction

Summary: 1,1,1-Trifluoro-3-(octane-1-sulfonyl)-propan-2,2-diol

Publication(s) associated with this dataset:
  • Wheelock CE, Colvin ME, Uemura I, Olmstead MM, Sanborn JR, Nakagawa Y, Jones AD, Hammock BD. 2002. Use of ab initio calculations to predict the biological potency of carboxylesterase inhibitors. J Med Chem 45(25):5576-5593. PMID:12459025
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