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
C15H17N3O2S
InChI=1/2C15H17N3O2S/c2*19-21(20,14-6-2-1-3-7-14)18-12-10-17(11-13-18)15-8-4-5-9-16-15/h2*1-9H,10-13H2
| Identification Number: | 10.5258/ecrystals/629 |
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| Date Created: | 13 January 2009 |
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| Deposited On: | 14 Apr 2009 19:36 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C15 H17 N3 O2 S |
| Crystal morphology | |
| Crystal system | orthorhombic |
| Space group symbol | P212121 |
| Cell length a | 8.1593(4) |
| Cell length b | 15.4230(8) |
| Cell length c | 22.8878(9) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0724 |
| R Factor (All) | 0.1567 |
| Weighted R Factor (Obs) | 0.1283 |
| Weighted R Factor (All) | 0.1584 |
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/629)
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