Superfund Research Program
Analytical Chemistry Core
Project Leader: Jun Yang
Co-Investigators: Bruce D. Hammock, Bruce A. Buchholz (Lawrence Livermore National Laboratory)
Grant Number: P42ES004699
Funding Period: 1995-2023
Project-Specific Links
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