Sample Originator: R. N. Metwally, E. E. -D. M. Salem, A. H. El-Sagheer, J. M. Mellor and Simon J. Coles.
C19H18F6O4
InChI=1/C19H18F6O4/c20-17(21,22)15-12-6-8-28-14(12)16(18(26,29-15)19(23,24)25)7-9-27-13(16)10-11-4-2-1-3-5-11/h1-5,13-14,26H,6-10H2/t13-,14+,16-,18-/m0/s1
| Identification Number: | 10.5258/ecrystals/77 |
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| Controlled Keywords: | additions, Grignard reagents, trifluoromethylketones |
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| Date Created: | 13 September 1999 |
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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 | C19 H18 F6 O4 |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | C2/c |
| Cell length a | 21.241(4) |
| Cell length b | 16.179(3) |
| Cell length c | 10.732(2) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 92.64(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 150(2) |
Refinement results
| Solution figure of merit | 0.0407 |
| R Factor (Obs) | 0.0499 |
| R Factor (All) | 0.1220 |
| Weighted R Factor (Obs) | 0.1236 |
| Weighted R Factor (All) | 0.1579 |
Citation: Metwally, R. N. and Salem, E. E. -D. M. and El-Sagheer, A. H. and Mellor, J. M. and Coles, Simon J. (1999) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/77)
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