Sample Originator: Ian Collinsa.
Data Collection: Peter N. Hortonb
Structure Determination: Peter N. Hortonb and Michael B. Hursthouseb.
Institute of Cancer Researcha
University of Southamptonb
C14H14N4O3S
InChI=1/C14H14N4O3S/c1-8-3-5-10(6-4-8)22(20,21)18-13(15)12-11(17-18)7-9(2)16-14(12)19/h3-7H,15H2,1-2H3,(H,16,19)
| Identification Number: | 10.5258/ecrystals/439 |
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| Controlled Keywords: | organic compounds, heterocycles |
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| Date Created: | 20 October 2007 |
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| Deposited On: | 14 Jul 2008 22:18 |
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| Deposited By: | Dr Peter N Horton |
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Data collection parameters
| Chemical formula | C14 H14 N4 O3 S |
| Crystal morphology | Block |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 6.6318(3) |
| Cell length b | 9.4254(4) |
| Cell length c | 12.0872(4) |
| Cell angle alpha | 112.574(2) |
| Cell angle beta | 90.804(2) |
| Cell angle gamma | 96.144(2) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0585 |
| R Factor (Obs) | 0.0572 |
| R Factor (All) | 0.0785 |
| Weighted R Factor (Obs) | 0.1083 |
| Weighted R Factor (All) | 0.1203 |
Citation: Collins, Ian and Horton, Peter N. and Hursthouse, Michael B. (2007) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/439)
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