Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C13H16N2O3S
InChI=1/C7H10N.C6H7NO3S/c1-6-2-4-7(8)5-3-6;7-5-1-3-6(4-2-5)11(8,9)10/h2-5H,1,8H3;1-4H,7H2,(H,8,9,10)
| Identification Number: | 10.5258/ecrystals/573 |
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| Date Created: | 12 August 2008 |
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| Deposited On: | 14 Apr 2009 20:37 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C13 H16 N2 O3 S |
| Crystal morphology | Needle |
| Crystal system | orthorhombic |
| Space group symbol | P212121 |
| Cell length a | 7.0493(4) |
| Cell length b | 11.3995(5) |
| Cell length c | 16.4313(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) | 0.0809 |
| R Factor (All) | 0.1076 |
| Weighted R Factor (Obs) | 0.1607 |
| Weighted R Factor (All) | 0.1764 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/573)
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