Sample Originator: Michael B. Hursthouse, P. M. Brown, Patrick J. Murphy and Mark E. Light.
C8H12O4
InChI=1/C8H12O4/c1-8(2)11-5-4-3-9-7(10-4)6(5)12-8/h4-7H,3H2,1-2H3/t4-,5-,6-,7-/m0/s1
| Identification Number: | 10.5258/ecrystals/32 |
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| Date Created: | 07 March 2002 |
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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
The title compound, C8H12O4, is formed as a by-product in the preparation of the protected sugar 2,3-O-isopropylidene--D-ribose under acid-catalysed conditions (H2SO4/acetone) from D-ribose [Fleetwood & Hughes (1999). Carbohydr. Res. 317, 204-209]. The absolute configuration was assigned on the basis of the known D-ribose configuration.IUCr YA6101
Data collection parameters
| Chemical formula | C16 H24 O8 |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P21 |
| Cell length a | 8.1183(7) |
| Cell length b | 5.9280(5) |
| Cell length c | 9.0398(7) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 113.000(7) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0374 |
| R Factor (All) | 0.0609 |
| Weighted R Factor (Obs) | 0.0680 |
| Weighted R Factor (All) | 0.0751 |
Citation: Hursthouse, Michael B. and Brown, P. M. and Murphy, Patrick J. and Light, Mark E. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/32)
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