Sample Originator: Nick Greevesa.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
Liverpool Universitya
University of Southamptonb
C21H34O
InChI=1/C18H28O.C3H8.C2H4.CH4.7H2/c1-7-16(12(2)3)17(8-9-19)18-14(5)10-13(4)11-15(18)6;1-3-2;1-2;;;;;;;;/h7,10-12,16-17,19H,1,8-9H2,2-6H3;3H2,1-2H3;1-2H2;1H4;7*1H/t16-,17+;;;;;;;;;;/m1........../s1
| Controlled Keywords: | conformational change, stereochemistry |
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| Date Created: | 30 November 2005 |
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| Deposited On: | 17 Feb 2010 13:58 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
There was disorder in the alkyl chain beyond the hydroxyl group.
It was not possible to accurately determine the absolute configuration, just the relative configuration.
Data collection parameters
| Chemical formula | C21 H34 O |
| Crystal morphology | Shard |
| Crystal system | tetragonal |
| Space group symbol | I-4 |
| Cell length a | 16.8137(4) |
| Cell length b | 16.8137(4) |
| Cell length c | 13.9960(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 | 0.0656 |
| R Factor (Obs) | 0.0460 |
| R Factor (All) | 0.0570 |
| Weighted R Factor (Obs) | 0.1039 |
| Weighted R Factor (All) | 0.1088 |
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/1123/)
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