Sample Originator: Mark E. Light, J. L. Jimenez, Michael B. Hursthouse, P. Cintas, R. Babiano, M. Avalos, M. J. Arevalo and J. C. Palacios.
C28H32N2O11S
InChI=1/C28H32N2O11S/c1-15(31)37-14-22(38-16(2)32)23(39-17(3)33)24(40-18(4)34)25(41-19(5)35)27-12-21(13-29)28(42-27,26(36)30(27)6)20-10-8-7-9-11-20/h7-11,21-25H,12,14H2,1-6H3/t21-,22-,23-,24+,25-,27+,28+/m1/s1
| Identification Number: | 10.5258/ecrystals/117 |
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| Date Created: | 26 September 2001 |
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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
A mesoionic acyclic C-nucleoside 4, generated readily from δ-gluconolactone in a few synthetic steps, serves as the chiral core to construct a series of functionalized nucleosides bearing 2-aza-7-thiabicycle[2.2.1]heptane or 2-(1H)-pyridone moieties as the aglycon. The key step involves a [3+2] cycloaddition of 4 with several olefinic dipolarophiles followed by hydrogen sulfide elimination with mercury(II) acetate.
Data collection parameters
| Chemical formula | C28 H32 N2 O11 S |
| Crystal morphology | |
| Crystal system | Orthorhombic |
| Space group symbol | P2(1)2(1)2(1) |
| Cell length a | 10.9877(7) |
| Cell length b | 11.9703(8) |
| Cell length c | 22.4663(18) |
| 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 | 0.1386 |
| R Factor (Obs) | 0.0848 |
| R Factor (All) | 0.3088 |
| Weighted R Factor (Obs) | 0.1318 |
| Weighted R Factor (All) | 0.1930 |
Citation: Light, Mark E. and Jimenez, J. L. and Hursthouse, Michael B. and Cintas, P. and Babiano, R. and Avalos, M. and Arevalo, M. J. and Palacios, J. C. (2001) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/117)
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