Sample Originator: Keith Smitha.
Data Collection: Simon J. Colesb and Michael B. Hursthouseb
Structure Determination: Simon J. Colesb.
University College of Swanseaa
University of Southamptonb
C14H16O3
InChI=1/C14H16O3/c1-3-12(15)14(2)13(16)9-11(17-14)10-7-5-4-6-8-10/h4-9,12,15H,3H2,1-2H3/t12-,14+/m0/s1
| Controlled Keywords: | organic compounds |
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| Date Created: | 10 January 2005 |
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| Deposited On: | 16 Feb 2010 16:13 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C14 H16 O3 |
| Crystal morphology | Slab |
| Crystal system | Orthorhombic |
| Space group symbol | P2(1)2(1)2(1) |
| Cell length a | 6.2521(3) |
| Cell length b | 9.3237(17) |
| Cell length c | 20.809(4) |
| 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 | 0.0608 |
| R Factor (Obs) | 0.0306 |
| R Factor (All) | 0.0316 |
| Weighted R Factor (Obs) | 0.0794 |
| Weighted R Factor (All) | 0.0802 |
Citation: Smith, Keith and Coles, Simon J. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1128/)
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