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
C21H19NO5S
InChI=1/C21H19NO5S/c1-2-26-19(25)21-11-10-20(27-21,14-9-6-12-28-14)15-16(21)18(24)22(17(15)23)13-7-4-3-5-8-13/h3-9,12,15-16H,2,10-11H2,1H3/q-3/t15-,16+,20+,21+/m1/s1
| Identification Number: | 10.5258/ecrystals/591 |
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| Controlled Keywords: | heterocycles, amides |
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| Date Created: | 15 July 2008 |
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| Deposited On: | 15 Aug 2008 11:24 |
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| Deposited By: | Dr Peter N Horton |
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Data collection parameters
| Chemical formula | C21 H19 N O5 S |
| Crystal morphology | Cut Block |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 9.5497(4) |
| Cell length b | 10.3189(4) |
| Cell length c | 11.1034(4) |
| Cell angle alpha | 104.436(2) |
| Cell angle beta | 107.828(2) |
| Cell angle gamma | 104.170(2) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0427 |
| R Factor (All) | 0.0626 |
| Weighted R Factor (Obs) | 0.1008 |
| Weighted R Factor (All) | 0.1126 |
Citation: McDonald, E and Horton, Peter N. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/591)
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