Sample Originator: Ian Collinsa and Amanda Welforda.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Samantha K. Callearb.
Institute of Cancer Researcha
University of Southamptonb
C15H22O3
InChI=1/C15H22O3/c16-15-9-3-1-2-8-13-11-6-4-5-7-12(11)14(18-13)10-17-15/h1-2,11-14H,3-10H2/b2-1-/t11-,12+,13+,14-/m1/s1
| Identification Number: | 10.5258/ecrystals/622 |
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| Date Created: | 04 December 2008 |
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| Deposited On: | 14 Apr 2009 19:39 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C15 H22 O3 |
| Crystal morphology | Blade |
| Crystal system | orthorhombic |
| Space group symbol | P212121 |
| Cell length a | 5.25570(10) |
| Cell length b | 10.3241(4) |
| Cell length c | 24.6007(9) |
| 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 | |
| R Factor (Obs) | 0.0392 |
| R Factor (All) | 0.0479 |
| Weighted R Factor (Obs) | 0.0847 |
| Weighted R Factor (All) | 0.0887 |
Citation: Collins, Ian and Welford, Amanda and Horton, Peter N. and Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/622)
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