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 |
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| Date Created: | 12 January 1997 |
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| Deposited On: | 21 Jan 2008 15:29 |
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| Deposited By: | A.N. Admin |
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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 formula | C8 H8 Cl N O |
| Crystal morphology | |
| Crystal system | Orthorhombic |
| Space group symbol | Pbcn |
| Cell length a | 22.689 |
| Cell length b | 10.283 |
| Cell length c | 6.571 |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 293(2) |
Refinement results
| Solution figure of merit | 0.2852 |
| 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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