Sample Originator: Ray Jonesa.
Data Collection: Simon J. Colesb and Michael B. Hursthouseb
Structure Determination: Simon J. Colesb.
Loughborough Universitya
University of Southamptonb
C14H19F3N2O5S
InChI=1/C13H20N2O2.CHF3O3S/c1-17-13-5-3-10(16)9-11(13)15-8-2-7-14-12(15)4-6-13;2-1(3,4)8(5,6)7/h3,5,11-12,14H,2,4,6-9H2,1H3;(H,5,6,7)/t11-,12?,13+;/m0./s1
| Date Created: | 19 January 2001 |
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| Deposited On: | 23 Dec 2014 13:28 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
Triflate solvent present. Proton on N2 found from difference map.
Data collection parameters
| Chemical formula | C14 H19 F3 N2 O5 S |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 7.2689(15) |
| Cell length b | 7.8204(16) |
| Cell length c | 15.025(3) |
| Cell angle alpha | 103.85(3) |
| Cell angle beta | 99.40(3) |
| Cell angle gamma | 92.57(3) |
| Data collection temperature | 150(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0613 |
| R Factor (All) | 0.1347 |
| Weighted R Factor (Obs) | 0.1305 |
| Weighted R Factor (All) | 0.1594 |
Citation: Jones, Ray and Coles, Simon J. and Hursthouse, Michael B. (2001) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/778/)
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