Sample Originator: Chris D. Gabbutta.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Leedsa
University of Southamptonb
C28H27NO3S
InChI=1/C28H27NO3S/c1-16-14-20(19(4)33-16)15-23(21-10-6-8-12-24(21)30)26-17(2)29(5)18(3)27(26)28(32)22-11-7-9-13-25(22)31/h6-15,30-31H,1-5H3/b23-15
| Controlled Keywords: | bioinorganic compounds |
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| Date Created: | 09 July 2004 |
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| Deposited On: | 16 Feb 2010 16:01 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
Data collection parameters
| Chemical formula | C28 H27 N O3 S |
| Crystal morphology | Shard |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 13.7943(9) |
| Cell length b | 12.3387(7) |
| Cell length c | 13.7156(8) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.203(4) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0902 |
| R Factor (Obs) | 0.0460 |
| R Factor (All) | 0.0660 |
| Weighted R Factor (Obs) | 0.0943 |
| Weighted R Factor (All) | 0.1014 |
Citation: Gabbutt, Chris D. and Horton, Peter N. and Hursthouse, Michael B. (2004) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1122/)
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