Sample Originator: R. N. Metwally, E. E. -D. M. Salem, A. H. El-Sagheer, J. M. Mellor and Simon J. Coles.
C16H19F3O3
InChI=1/2C16H19F3O3/c2*1-2-21-14-9-8-13(11-22-14)15(20,16(17,18)19)10-12-6-4-3-5-7-12/h2*3-7,11,14,20H,2,8-10H2,1H3/t2*14-,15+/m10/s1
| Identification Number: | 10.5258/ecrystals/76 |
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| Controlled Keywords: | additions, Grignard reagents, trifluoromethylketones |
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| Date Created: | 01 October 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 | C16 H19 F3 O3 |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 8.2480(7) |
| Cell length b | 10.7247(9) |
| Cell length c | 19.0148(18) |
| Cell angle alpha | 80.429(5) |
| Cell angle beta | 88.947(5) |
| Cell angle gamma | 71.679(5) |
| Data collection temperature | 150(2) |
Refinement results
| Solution figure of merit | 0.0397 |
| R Factor (Obs) | 0.0566 |
| R Factor (All) | 0.1592 |
| Weighted R Factor (Obs) | 0.0892 |
| Weighted R Factor (All) | 0.1165 |
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/76)
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