Sample Originator: E McDonalda.
Data Collection: Peter N. Hortonb
Structure Determination: Peter N. Hortonb and Michael B. Hursthouseb.
Institute of Cancer Researcha
University of Southamptonb
C13H13NO5S
InChI=1/C13H13NO5S/c1-2-19-13(15)10-18-9-12(8-14)20(16,17)11-6-4-3-5-7-11/h3-7,9H,2,10H2,1H3/b12-9+
| Identification Number: | 10.5258/ecrystals/288 |
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| Controlled Keywords: | organic compounds |
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| Date Created: | 09 February 2007 |
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| Deposited On: | 19 May 2008 11:32 |
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| Deposited By: | Dr Peter N Horton |
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Data collection parameters
| Chemical formula | C13 H13 N O5 S |
| Crystal morphology | Needle |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 15.8005(6) |
| Cell length b | 5.17630(10) |
| Cell length c | 16.9786(6) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 99.723(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0965 |
| R Factor (Obs) | 0.0566 |
| R Factor (All) | 0.0722 |
| Weighted R Factor (Obs) | 0.1070 |
| Weighted R Factor (All) | 0.1168 |
Citation: McDonald, E and Horton, Peter N. and Hursthouse, Michael B. (2007) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/288)
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