Sample Originator: T. Khan, Michael B. Hursthouse, Simon J. Coles and P. J. Skabara.
C19H16O3S3
InChI=1/2C19H16O3S3/c2*1-20-13-9-5-3-7-11(13)15-17-18(25-19(23)24-17)16(22-15)12-8-4-6-10-14(12)21-2/h2*3-10,15-16H,1-2H3/t2*15-,16-/m11/s1
| Identification Number: | 10.5258/ecrystals/102 |
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| Date Created: | 04 October 2000 |
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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
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 | C19 H16 O3 S3 |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 10.349(2) |
| Cell length b | 12.081(2) |
| Cell length c | 15.099(3) |
| Cell angle alpha | 91.00(3) |
| Cell angle beta | 103.07(3) |
| Cell angle gamma | 90.72(3) |
| Data collection temperature | 150(2) |
Refinement results
| Solution figure of merit | 0.0629 |
| R Factor (Obs) | 0.0412 |
| R Factor (All) | 0.0651 |
| Weighted R Factor (Obs) | 0.0948 |
| Weighted R Factor (All) | 0.1038 |
Citation: Khan, T. and Hursthouse, Michael B. and Coles, Simon J. and Skabara, P. J. (2000) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/102)
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