Sample Originator: Donated Samplea.
Data Collection: Michael B. Hursthouseb, Susanne. L. Huthb and J. Withnellb
Structure Determination: Susanne. L. Huthb and J. Withnellb.
Sample kindly provided by Maybridgea
University of Southamptonb
C7H8O3S
InChI=1/C7H8O3S/c8-3-6-7-5(4-11-6)9-1-2-10-7/h4,8H,1-3H2
| Identification Number: | 10.5258/ecrystals/264 |
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| Date Created: | 30 January 2007 |
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| Deposited On: | 21 Jan 2008 15:31 |
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| Deposited By: | Mrs L. Susanne Coles (née) Huth |
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Depositor Comments
More information about this compound can be found in the catalogue at:
http://www.maybridge.com/
Data collection parameters
| Chemical formula | C7 H8 O3 S |
| Crystal morphology | Cut Needle |
| Crystal system | Orthorhombic |
| Space group symbol | P2(1)2(1)2(1) |
| Cell length a | 4.95100(10) |
| Cell length b | 7.8949(3) |
| Cell length c | 18.7417(7) |
| 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 | 0.0439 |
| R Factor (Obs) | 0.0312 |
| R Factor (All) | 0.0358 |
| Weighted R Factor (Obs) | 0.0657 |
| Weighted R Factor (All) | 0.0683 |
Citation: Sample, Donated and Hursthouse, Michael B. and Huth, Susanne. L. and Withnell, J. (2007) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/264)
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