Sample Originator: J. C. Palacios, I. Lopez, J. L. Jimenez, P. Cintas, J. Diaz, M. Avalos, R. Babiano and Michael B. Hursthouse.
Data Collection: Mark E. Light
Structure Determination: Mark E. Light.
C18H15N1O2S1
InChI=1/C18H15NO2S/c1-13(20)12-16-19(15-10-6-3-7-11-15)18(21)17(22-16)14-8-4-2-5-9-14/h2-12,17H,1H3/b16-12-/t17-/m1/s1
| Identification Number: | 10.5258/ecrystals/49 |
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| Controlled Keywords: | cycloadditions, 1,3-dicarbonyl compounds, mesoionics, tautomerism, thioisomünchnones |
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| Date Created: | 01 October 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 | C18 H15 N O2 S |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P21/c |
| Cell length a | 5.4079(9) |
| Cell length b | 16.685(3) |
| Cell length c | 16.587(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 89.04 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0824 |
| R Factor (All) | 0.1122 |
| Weighted R Factor (Obs) | 0.2176 |
| Weighted R Factor (All) | 0.2481 |
Citation: Palacios, J. C. and Lopez, I. and Jimenez, J. L. and Cintas, P. and Diaz, J. and Avalos, M. and Babiano, R. and Hursthouse, Michael B. and Light, Mark E. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/49)
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