Sample Originator: Chris D. Gabbutta.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Leedsa
University of Southamptonb
C14H13NO3S
InChI=1/C14H13NO3S/c1-15(2)14(17)18-11-7-4-3-6-10(11)13(16)12-8-5-9-19-12/h3-9H,1-2H3
| Controlled Keywords: | heterocycles |
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| Date Created: | 07 May 2003 |
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| Deposited On: | 16 Feb 2010 14:52 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
Data collection parameters
| Chemical formula | C14 H13 N O3 S |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 9.8330(2) |
| Cell length b | 9.9814(3) |
| Cell length c | 13.8500(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 108.9040(10) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0815 |
| R Factor (Obs) | 0.0409 |
| R Factor (All) | 0.0504 |
| Weighted R Factor (Obs) | 0.0982 |
| Weighted R Factor (All) | 0.1035 |
Citation: Gabbutt, Chris D. and Horton, Peter N. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1119/)
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