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(2SR,2'RS)-1,1,1-Trifluoro-2-(2-ethoxy-3,4-dihydro-2H-pyran-5-yl)-3-phenyl-2-propanol

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
Controlled Keywords:additions, Grignard reagents, trifluoromethylketones
Date Created:01 October 1999
Deposited On:21 Jan 2008 15:28
Deposited By:A.N. Admin

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 formulaC16 H19 F3 O3
Crystal morphology
Crystal systemTriclinic
Space group symbolP-1
Cell length a8.2480(7)
Cell length b10.7247(9)
Cell length c19.0148(18)
Cell angle alpha80.429(5)
Cell angle beta88.947(5)
Cell angle gamma71.679(5)
Data collection temperature150(2)

Refinement results

Solution figure of merit0.0397
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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Available Files

Final Result

99sot033.CIF18k
99sot033.cml11k

Validation

99sot033_checkcif.htm9k

Refinement

99sot033.res11k
99sot033_xl.lst48k

Solution

99sot033.PRP4k
99sot033_xs.lst46k

Processing

99sot033.HKL425k

Other Files

99sot033.doc75k
99sot033.mol6k
99sot033_ellipsoid.gif24k

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