Sample Originator: Caroline J. Springera, Bart M. J. M. Suijkerbuijka and Lawrence Daviesa.
Data Collection: Peter N. Hortonb
Structure Determination: Peter N. Hortonb and Michael B. Hursthouseb.
Institute of Cancer Researcha
University of Southamptonb
C13H11FN4O3
InChI=1/C13H9FN4O2.H2O/c14-8-5-7(1-2-9(8)15)20-10-3-4-16-13-12(10)18-11(19)6-17-13;/h1-6H,15H2,(H,18,19);1H2
| Identification Number: | 10.5258/ecrystals/1270 |
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| Controlled Keywords: | crystal structures of small organic molecules, hydrogen bonding, hydrates |
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| Date Created: | 03 October 2007 |
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| Deposited On: | 23 Apr 2010 11:00 |
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| Deposited By: | Dr Peter N Horton |
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Depositor Comments
User refcode:- BS037
Data collection parameters
| Chemical formula | C13 H11 F N4 O3 |
| Crystal morphology | Stacked Sheet |
| Crystal system | monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 6.9077(8) |
| Cell length b | 24.201(3) |
| Cell length c | 7.7428(7) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 100.062(6) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0550 |
| R Factor (Obs) | 0.0919 |
| R Factor (All) | 0.1575 |
| Weighted R Factor (Obs) | 0.1507 |
| Weighted R Factor (All) | 0.1822 |
Citation: Springer, Caroline J. and Suijkerbuijk, Bart M. J. M. and Davies, Lawrence and Horton, Peter N. and Hursthouse, Michael B. (2007) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1270)
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