Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C8H13NO3S
InChI=1/C7H8O3S.CH6N/c1-6-2-4-7(5-3-6)11(8,9)10;1-2/h2-5H,1H3,(H,8,9,10);1-2H3
| Identification Number: | 10.5258/ecrystals/568 |
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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 | C8 H13 N O3 S |
| Crystal morphology | Block |
| Crystal system | orthorhombic |
| Space group symbol | Pna21 |
| Cell length a | 23.7560(12) |
| Cell length b | 7.1036(4) |
| Cell length c | 5.6944(2) |
| 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) | 0.0516 |
| R Factor (All) | 0.0856 |
| Weighted R Factor (Obs) | 0.0996 |
| Weighted R Factor (All) | 0.1130 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/568)
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