Sample Originator: J. D. Kilburn, Michael B. Hursthouse, Simon J. Coles, M. B. Berry and L. Patient.
C16H22N2O2S1
InChI=1/C16H22N2O2S/c1-12-4-6-15(7-5-12)21(19,20)17-18-14-8-9-16(18,3)11-13(2)10-14/h4-7,10,14,17H,8-9,11H2,1-3H3/t14-,16+/m0/s1
| Identification Number: | 10.5258/ecrystals/87 |
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| Date Created: | 25 May 2001 |
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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
Silylated methylenecyclopropyl hydrazones on treatment with BF3·Et2O cyclise to give heterocyclic products involving a novel sequence of hydride and silyl shifts via a series of increasingly stable cationic intermediates.
Data collection parameters
| Chemical formula | C16 H22 N2 O2 S |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | C2/c |
| Cell length a | 12.8588(2) |
| Cell length b | 10.7382(2) |
| Cell length c | 23.1122(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 93.811(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0609 |
| R Factor (Obs) | 0.0376 |
| R Factor (All) | 0.0492 |
| Weighted R Factor (Obs) | 0.0928 |
| Weighted R Factor (All) | 0.0986 |
Citation: Kilburn, J. D. and Hursthouse, Michael B. and Coles, Simon J. and Berry, M. B. and Patient, L. (2001) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/87)
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