Sample Originator: Mark E. Light, Simon J. Coles, Michael B. Hursthouse, P. V. Subhash, S. G. A. Moinuddin, C. Kamakshi, R. Venkateswarlu, R. S. Ward and A. Pelter.
C21H16O9
InChI=1/C21H16O9/c1-25-19(23)21-13(7-18(22)30-21)11-5-16-17(29-9-28-16)6-12(11)20(21,24)10-2-3-14-15(4-10)27-8-26-14/h2-6,13,24H,7-9H2,1H3/t13-,20+,21+/m1/s1
| Identification Number: | 10.5258/ecrystals/69 |
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| Controlled Keywords: | cinnamates, coupling reactions, acidic-oxidative conditions, novel lignans |
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| Date Created: | 01 April 2001 |
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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
It is confirmed that the dimerisation of methyl dialkoxycinnamates in acidic conditions yields trisubstituted indanes. When the reactions are carried out for 1.5 h/0°C in acidic conditions in the presence of DDQ then a variety of lignan types result, two of which represent new classes of lignans.DOI: 10.1016/S0040-4020(01)00742-6
Data collection parameters
| Chemical formula | C21 H16 O9 |
| Crystal morphology | |
| Crystal system | Orthorhombic |
| Space group symbol | Pbca |
| Cell length a | 7.41810(10) |
| Cell length b | 16.6837(3) |
| Cell length c | 27.9934(5) |
| 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) | 0.0501 |
| R Factor (All) | 0.1285 |
| Weighted R Factor (Obs) | 0.0858 |
| Weighted R Factor (All) | 0.1049 |
Citation: Light, Mark E. and Coles, Simon J. and Hursthouse, Michael B. and Subhash, P. V. and Moinuddin, S. G. A. and Kamakshi, C. and Venkateswarlu, R. and Ward, R. S. and Pelter, A. (2001) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/69)
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