Sample Originator: W. Motherwella.
Data Collection: Samantha K. Callearb and Michael B. Hursthouseb
Structure Determination: Samantha K. Callearb.
University College London a
University of Southamptonb
C9H14O3
InChI=1/C9H14O3/c1-8(2)4-6(10)9(3,12)7(11)5-8/h12H,4-5H2,1-3H3
| Identification Number: | 10.5258/ecrystals/638 |
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| Date Created: | 02 February 2009 |
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| Deposited On: | 09 Apr 2009 11:04 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C9 H14 O3 |
| Crystal morphology | Block |
| Crystal system | monoclinic |
| Space group symbol | P21/n |
| Cell length a | 5.8119(2) |
| Cell length b | 12.9400(5) |
| Cell length c | 11.9303(4) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 95.045(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0545 |
| R Factor (All) | 0.0737 |
| Weighted R Factor (Obs) | 0.0975 |
| Weighted R Factor (All) | 0.1074 |
Citation: Motherwell, W. and Callear, Samantha K. and Hursthouse, Michael B. (2009) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/638)
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