Sample Originator: J. C. Palacios, I. Lopez, J. L. Jimenez, M. Avalos, R. Babiano, P. Cintas, Michael B. Hursthouse and Mark E. Light.
C20H19N1O2S1
InChI=1/C20H19NO2S/c1-14(22)17-13-19(2)21(16-11-7-4-8-12-16)18(23)20(17,24-19)15-9-5-3-6-10-15/h3-12,17H,13H2,1-2H3/t17-,19-,20+/m1/s1
| Identification Number: | 10.5258/ecrystals/50 |
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| Controlled Keywords: | cycloadditions, 1,3-dicarbonyl compounds, mesoionics, tautomerism, thioisomünchnones |
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| Date Created: | 19 November 2002 |
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| Deposited On: | 21 Jan 2008 15:28 |
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| Deposited By: | A.N. Admin |
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Depositor Comments
This work describes the reactivity of 2-alkyl thioisomünchnones, exemplified here by the 2-methyl derivative, which behaves as nucleophile in the presence of both aliphatic and aromatic acid chlorides to give 2-heteroaryl ketones or 2-heteroaryl-1,3-diketones, respectively. However, 2-alkyl thioisomünchnones exhibit its characteristic 1,3-dipole behavior toward unsaturated systems.
Data collection parameters
| Chemical formula | C20 H19 N O2 S |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P21/c |
| Cell length a | 6.16440(10) |
| Cell length b | 10.8967(3) |
| Cell length c | 24.7631(7) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 93.3830(10) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0352 |
| R Factor (All) | 0.0506 |
| Weighted R Factor (Obs) | 0.0810 |
| Weighted R Factor (All) | 0.0867 |
Citation: Palacios, J. C. and Lopez, I. and Jimenez, J. L. and Avalos, M. and Babiano, R. and Cintas, P. and Hursthouse, Michael B. and Light, Mark E. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/50)
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