Sample Originator: S. Rossi, J. D. Kilburn, Michael B. Hursthouse, D. Douheret and Simon J. Coles.
C12H14N2O3S2
InChI=1/C12H14N2O3S2/c1-12(2,3)17-9(15)7-16-8-5-4-6-14-10(8)13-19-11(14)18/h4-6H,7H2,1-3H3
| Identification Number: | 10.5258/ecrystals/107 |
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| Date Created: | 06 October 1999 |
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| Deposited On: | 21 Jan 2008 15:29 |
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| Deposited By: | A.N. Admin |
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Depositor Comments
Compounds (I), C14H20N2O4S, and (II), C12H14N2O3S2, are two minor products of the same reaction. Both structures contain identical ester functionalities in similar orientations. Both independent molecules of (I) contain an ethoxycarbothioylamine moiety, whilst (II) possesses a novel exocyclic thione system fused with a pyridine ring.
Data collection parameters
| Chemical formula | C12 H14 N2 O3 S2 |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 15.521(3) |
| Cell length b | 6.8270(10) |
| Cell length c | 13.574(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 100.06(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 150(2) |
Refinement results
| Solution figure of merit | 0.0537 |
| R Factor (Obs) | 0.0393 |
| R Factor (All) | 0.0679 |
| Weighted R Factor (Obs) | 0.1033 |
| Weighted R Factor (All) | 0.1218 |
Citation: Rossi, S. and Kilburn, J. D. and Hursthouse, Michael B. and Douheret, D. and Coles, Simon J. (1999) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/107)
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