Sample Originator: Simon J. Coles and Michael B. Hursthouse.
C14H22O6
InChI=1/C14H22O6/c1-4-18-12(17)11(16)14(3)7-5-9(19-14)13(2)8-6-10(15)20-13/h9,11,16H,4-8H2,1-3H3/t9-,11-,13-,14+/m1/s1
| Identification Number: | 10.5258/ecrystals/27 |
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| Date Created: | 09 July 2002 |
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| Deposited On: | 21 Jan 2008 15:27 |
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| Deposited By: | A.N. Admin |
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Depositor Comments
The molecular structure of the title compound, C14H22O6, has four chiral centres, for which only the relative configuration has been unequivocally determined. The molecules form a supramolecular array of infinite one-dimensional chains.IUCr BT6248
Data collection parameters
| Chemical formula | C14 H22 O6 |
| Crystal morphology | |
| Crystal system | Orthorhombic |
| Space group symbol | Pna2(1) |
| Cell length a | 9.3133(3) |
| Cell length b | 15.4441(4) |
| Cell length c | 9.8424(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.00 |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0340 |
| R Factor (All) | 0.0435 |
| Weighted R Factor (Obs) | 0.0767 |
| Weighted R Factor (All) | 0.0810 |
Citation: Coles, Simon J. and Hursthouse, Michael B. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/27)
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