Sample Originator: R. N. Metwally, E. E. -D. M. Salem, A. H. El-Sagheer, J. M. Mellor and Simon J. Coles.
C16H17F3O2
InChI=1/C16H17F3O2/c1-2-14(12-7-4-3-5-8-12)15(20,16(17,18)19)13-9-6-10-21-11-13/h2-5,7-8,11,14,20H,1,6,9-10H2/t14-,15-/m1/s1
| Identification Number: | 10.5258/ecrystals/78 |
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| Controlled Keywords: | additions, Grignard reagents, trifluoromethylketones |
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| Date Created: | 15 April 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.DOI: 10.1016/S0040-4020(00)00976-5
Data collection parameters
| Chemical formula | C16 H17 F3 O2 |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 9.2288(18) |
| Cell length b | 20.362(4) |
| Cell length c | 7.6375(15) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 91.00(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 293(2) |
Refinement results
| Solution figure of merit | 0.0350 |
| R Factor (Obs) | 0.0571 |
| R Factor (All) | 0.0860 |
| Weighted R Factor (Obs) | 0.1599 |
| Weighted R Factor (All) | 0.1774 |
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/78)
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