Sample Originator: Nick Greevesa.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
Liverpool Universitya
University of Southamptonb
C20H30O
InChI=1/C20H30O.C14H20O.C3H8.5CH4.H2/c1-8-17(21)12-19(18(9-2)13(3)4)20-15(6)10-14(5)11-16(20)7;1-5-13(15)6-7-14-11(3)8-10(2)9-12(14)4;1-3-2;;;;;;/h8-11,13,17-19,21H,1-2,12H2,3-7H3;5,8-9,13,15H,1,6-7H2,2-4H3;3H2,1-2H3;5*1H4;1H/t17-,18-,19+;13-;;;;;;;/m00......./s1
| Controlled Keywords: | stereochemistry, conformational change |
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| Date Created: | 02 December 2005 |
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| Deposited On: | 17 Feb 2010 14:02 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
There are two different molecules in the asymmetric unit, and one has disorder with one of its C=C double bonds.
Data collection parameters
| Chemical formula | C20 H30 O |
| Crystal morphology | Slab |
| Crystal system | triclinic |
| Space group symbol | P-1 |
| Cell length a | 11.3934(4) |
| Cell length b | 12.6752(4) |
| Cell length c | 13.6061(4) |
| Cell angle alpha | 72.138(2) |
| Cell angle beta | 78.922(2) |
| Cell angle gamma | 82.029(2) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0414 |
| R Factor (Obs) | 0.0572 |
| R Factor (All) | 0.0850 |
| Weighted R Factor (Obs) | 0.1331 |
| Weighted R Factor (All) | 0.1474 |
Citation: Greeves, Nick and Horton, Peter N. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1126/)
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