Sample Originator: Chris D. Gabbutta.
Data Collection: Mark E. Lightb and Michael B. Hursthouseb
Structure Determination: Mark E. Lightb.
University of Leedsa
University of Southamptonb
C22H20O6
InChI=1/2C11H10O3/c2*1-7(12)9-6-8-4-2-3-5-10(8)14-11(9)13/h2*2-5,12H,6H2,1H3/b2*9-7
| Controlled Keywords: | heterocycles |
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| Date Created: | 11 June 2002 |
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| Deposited On: | 08 Nov 2013 16:13 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
hydrogens were located from the difference map and refined using a riding model.
Data collection parameters
| Chemical formula | C22 H20 O6 |
| Crystal morphology | |
| Crystal system | monoclinic |
| Space group symbol | Cc |
| Cell length a | 6.7778(3) |
| Cell length b | 20.1108(11) |
| Cell length c | 13.1963(9) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 96.674(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.1485 |
| R Factor (Obs) | 0.0503 |
| R Factor (All) | 0.0731 |
| Weighted R Factor (Obs) | 0.1136 |
| Weighted R Factor (All) | 0.1236 |
Citation: Gabbutt, Chris D. and Light, Mark E. and Hursthouse, Michael B. (2002) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1116/)
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