Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C14H17NO3S
InChI=1/C7H10N.C7H8O3S/c1-6-2-4-7(8)5-3-6;1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1,8H3;2-5H,1H3,(H,8,9,10)
| Identification Number: | 10.5258/ecrystals/569 |
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| Date Created: | 07 August 2008 |
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| Deposited On: | 14 Apr 2009 20:39 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C14 H17 N O3 S |
| Crystal morphology | Plate |
| Crystal system | monoclinic |
| Space group symbol | P21 |
| Cell length a | 5.6889(4) |
| Cell length b | 8.9638(4) |
| Cell length c | 13.2457(11) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 97.112(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0579 |
| R Factor (All) | 0.0831 |
| Weighted R Factor (Obs) | 0.0980 |
| Weighted R Factor (All) | 0.1066 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/569)
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