Sample Originator: John Spencera and Hiren Patela.
Data Collection: Samantha K. Callearb and Michael B. Hursthouseb
Structure Determination: Samantha K. Callearb.
University of Greenwicha
University of Southamptonb
C14H15N3OS
InChI=1/C14H15N3OS/c18-14(12-4-3-11-19-12)17-9-7-16(8-10-17)13-5-1-2-6-15-13/h1-6,11H,7-10H2
| Identification Number: | 10.5258/ecrystals/631 |
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| Date Created: | 13 January 2009 |
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| Deposited On: | 14 Apr 2009 19:34 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C14 H15 N3 O S |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | P21 |
| Cell length a | 6.2780(3) |
| Cell length b | 7.5736(2) |
| Cell length c | 13.9057(7) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 101.879(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0474 |
| R Factor (All) | 0.0664 |
| Weighted R Factor (Obs) | 0.1012 |
| Weighted R Factor (All) | 0.1111 |
Citation: Spencer, John and Patel, Hiren and Callear, Samantha K. and Hursthouse, Michael B. (2009) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/631)
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