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