Sample Originator: R. N. Metwally, E. E. -D. M. Salem, A. H. El-Sagheer, J. M. Mellor and Simon J. Coles.
C15H17F3O3
InChI=1/C15H17F3O3/c1-20-11-6-4-10(5-7-11)9-13-12(3-2-8-21-13)14(19)15(16,17)18/h4-7,12-13H,2-3,8-9H2,1H3/t12-,13-/m1/s1
| Identification Number: | 10.5258/ecrystals/79 |
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| Controlled Keywords: | additions, Grignard reagents, trifluoromethylketones |
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| Date Created: | 19 January 2000 |
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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
Benzyl Grignard reagents react with cyclic -alkoxy-,-unsaturated trifluoromethyl ketones by 1,2-addition to afford unsaturated allylic alcohols in high yield. The factors determining the balance between 1,2- and 1,4-addition to unsaturated ketones are discussed. The structures of major and minor products are established by single crystal X-ray diffraction studies.
Data collection parameters
| Chemical formula | C15 H17 F3 O3 |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | C2/c |
| Cell length a | 20.426(4) |
| Cell length b | 5.5841(11) |
| Cell length c | 25.536(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 93.05(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 150(2) |
Refinement results
| Solution figure of merit | 0.0551 |
| R Factor (Obs) | 0.0491 |
| R Factor (All) | 0.1169 |
| Weighted R Factor (Obs) | 0.1236 |
| Weighted R Factor (All) | 0.1587 |
Citation: Metwally, R. N. and Salem, E. E. -D. M. and El-Sagheer, A. H. and Mellor, J. M. and Coles, Simon J. (2000) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/79)
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