Sample Originator: Mimi (K.K.) Hiia.
Data Collection: Mark E. Lightb and Michael B. Hursthouseb
Structure Determination: Mark E. Lightb.
Imperial College Londona
University of Southamptonb
'C15H20O5S'
InChI=1/C15H20O5S/c1-5-13-14(20-15(3,4)19-13)10-18-21(16,17)12-8-6-11(2)7-9-12/h5-9,13-14H,1,10H2,2-4H3/t13-,14+/m0/s1
| Identification Number: | 10.5258/ecrystals/1210 |
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| Controlled Keywords: | ligand design, organic compounds |
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| Date Created: | 11 February 2003 |
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| Deposited On: | 16 Feb 2010 13:02 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were placed in idealised positions and refined using a riding model.
Data collection parameters
| Chemical formula | C15 H20 O5 S |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P21 |
| Cell length a | 5.4663(2) |
| Cell length b | 17.8280(12) |
| Cell length c | 8.1473(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.423(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0418 |
| R Factor (All) | 0.0538 |
| Weighted R Factor (Obs) | 0.1167 |
| Weighted R Factor (All) | 0.1301 |
Citation: Hii, Mimi (K.K.) and Light, Mark E. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1210)
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