Sample Originator: Michael B. Hursthouse, Simon J. Coles, P. J. Skabara and T. Khan.
C21H20O5S3
InChI=1/C21H20O5S3/c1-23-12-5-7-14(16(9-12)25-3)19(20-18(11-22)28-21(27)29-20)15-8-6-13(24-2)10-17(15)26-4/h5-11,19H,1-4H3
| Identification Number: | 10.5258/ecrystals/103 |
|---|
| Date Created: | 10 January 2000 |
|---|
| Deposited On: | 21 Jan 2008 15:29 |
|---|
| Deposited By: | A.N. Admin |
|---|
Depositor Comments
In the presence of perchloric acid, an unusual 1,4-aryl shift is observed for two electron-rich 4,5-bis[hydroxy(aryl)methyl]-1,3-dithiole-2-thiones; the X-ray crystal structure of compound 8 confirms the structural identity of the rearrangement product.
Data collection parameters
| Chemical formula | C21 H20 O5 S3 |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 12.732(3) |
| Cell length b | 13.131(3) |
| Cell length c | 13.040(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 96.88(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 293(2) |
Refinement results
| Solution figure of merit | 0.0630 |
| R Factor (Obs) | 0.0493 |
| R Factor (All) | 0.1006 |
| Weighted R Factor (Obs) | 0.1220 |
| Weighted R Factor (All) | 0.1432 |
Citation: Hursthouse, Michael B. and Coles, Simon J. and Skabara, P. J. and Khan, T. (2000) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/103)
Export as: oreChem EndNote BibTeX ASCII Citation
Repository Staff Only: item control page
