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7-Chloro-6-cyano-6-hydroxybicyclo(3.2.0)hept-2-ene

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

C8H8ClNO

InChI=1/C8H8ClNO/c9-7-5-2-1-3-6(5)8(7,11)4-10/h1-2,5-7,11H,3H2/t5-,6+,7-,8-/m1/s1

Identification Number:10.5258/ecrystals/104
Date Created:12 January 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 formulaC8 H8 Cl N O
Crystal morphology
Crystal systemOrthorhombic
Space group symbolPbcn
Cell length a22.689
Cell length b10.283
Cell length c6.571
Cell angle alpha90.00
Cell angle beta90.00
Cell angle gamma90.00
Data collection temperature293(2)

Refinement results

Solution figure of merit0.2852
R Factor (Obs)
R Factor (All)0.1023
Weighted R Factor (Obs)
Weighted R Factor (All)

Citation: Hibbs, D. E. and Hursthouse, Michael B. and Coles, Simon J. and Barkley, J. V. and Roberts, S. M. and Gregory, R. J. H. (1997) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/104)
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Available Files

Final Result

96src283.CIF11k
96src283.cml3k

Validation

96src283_checkcif.htm14k

Refinement

96src283.res4k
96src283_xl.lst23k

Solution

96src283_xs.lst33k

Processing

96src283.HKL39k

Other Files

96src283.mol2k
96src283_ellipsoid.gif18k

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