Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C12H15NO4S
InChI=1/C10H8O3S.C2H8NO/c11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;3-1-2-4/h1-7H,(H,11,12,13);4H,1-2H2,3H3
| Identification Number: | 10.5258/ecrystals/567 |
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| Date Created: | 07 August 2008 |
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| Deposited On: | 14 Apr 2009 20:40 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C12 H15 N O4 S |
| Crystal morphology | Fragment |
| Crystal system | monoclinic |
| Space group symbol | P21/c |
| Cell length a | 13.7465(12) |
| Cell length b | 8.6976(8) |
| Cell length c | 10.3290(6) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 97.361(5) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0661 |
| R Factor (All) | 0.1242 |
| Weighted R Factor (Obs) | 0.1096 |
| Weighted R Factor (All) | 0.1261 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/567)
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