Sample Originator: S. Rossi, J. D. Kilburn, Michael B. Hursthouse, D. Douheret and Simon J. Coles.
C14H21N3O3S
InChI=1/2C14H21N3O3S/c2*1-5-15-13(21)17-12-10(7-6-8-16-12)19-9-11(18)20-14(2,3)4/h6-8H,5,9H2,1-4H3,(H2,15,16,17,21);6-8,15,17H,5,9H2,1-4H3/b;17-13-
| Identification Number: | 10.5258/ecrystals/106 |
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| Date Created: | 10 December 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 | C14 H21 N3 O3 S |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 10.661(2) |
| Cell length b | 11.852(2) |
| Cell length c | 13.501(3) |
| Cell angle alpha | 76.85(3) |
| Cell angle beta | 81.35(3) |
| Cell angle gamma | 72.12(3) |
| Data collection temperature | 150(2) |
Refinement results
| Solution figure of merit | 0.0571 |
| R Factor (Obs) | 0.0522 |
| R Factor (All) | 0.0681 |
| Weighted R Factor (Obs) | 0.1532 |
| Weighted R Factor (All) | 0.1652 |
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/106)
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