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2-Bromo-3-hydroxy-6-cyano-6-(t-butyldimethylsiloxy)bicyclo(3.2.0)heptane

Sample Originator: S. M. Roberts, Michael B. Hursthouse, Simon J. Coles, J. V. Barkley, R. J. H. Gregory and D. E. Hibbs.

C14H24BrNO2Si

InChI=1/C14H24BrNO2Si/c1-13(2,3)19(4,5)18-14(8-16)7-9-10(14)6-11(17)12(9)15/h9-12,17H,6-7H2,1-5H3/t9-,10-,11+,12+,14-/m1/s1

Identification Number:10.5258/ecrystals/105
Date Created:25 February 1997
Deposited On:21 Jan 2008 15:29
Deposited By:A.N. Admin

Depositor Comments

The first enantioselective enzyme-catalyzed addition of the elements of hydrogen cyanide to a complex ketone, namely bicyclo[3.2.0]hept-2-en-6-one 4, provides access to a valuable single enantiomer of a bicyclic ketone. The preparation of cyanohydrins from bicyclic ketones 1–4 is documented.

Data collection parameters

Chemical formulaC14 H24 Br N O2 Si
Crystal morphology
Crystal systemTriclinic
Space group symbolP-1
Cell length a6.0900(10)
Cell length b8.114(2)
Cell length c18.467(4)
Cell angle alpha101.11(3)
Cell angle beta95.30(3)
Cell angle gamma106.29(3)
Data collection temperature293(2)

Refinement results

Solution figure of merit0.1712
R Factor (Obs)
R Factor (All)0.0515
Weighted R Factor (Obs)
Weighted R Factor (All)

Citation: Roberts, S. M. and Hursthouse, Michael B. and Coles, Simon J. and Barkley, J. V. and Gregory, R. J. H. and Hibbs, D. E. (1997) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/105)
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Available Files

Final Result

97src026.CIF14k
97src026.cml6k

Validation

97src026_checkcif.htm15k

Refinement

97src026.res6k
97src026_xl.lst31k

Solution

97src026_xs.lst59k

Processing

97src026.HKL106k

Other Files

97src026.mol4k
97src026_ellipsoid.gif21k

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