Sample Originator: Karl Hemmingb.
Data Collection: Simon J. Colesa
Structure Determination: Simon J. Colesa and Michael B. Hursthousea.
University of Southamptona
University of Huddersfieldb
C27H28N4O3S
InChI=1/C27H32N4O3S/c1-4-30(5-2)26-27(21-16-18-23(34-3)19-17-21)25(35(32,33)29-26)24(20-12-8-6-9-13-20)28-31(27)22-14-10-7-11-15-22/h6-19,24-26,28-29H,4-5H2,1-3H3/t24?,25-,26?,27+/m1/s1
| Identification Number: | 10.5258/ecrystals/535 |
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| Date Created: | 25 July 2008 |
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| Deposited On: | 25 Jul 2008 17:57 |
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| Deposited By: | Dr Simon J Coles |
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Data collection parameters
| Chemical formula | C27 H28 N4 O3 S |
| Crystal morphology | Lath |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 8.9260(8) |
| Cell length b | 15.4665(7) |
| Cell length c | 17.7890(15) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 99.900(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.1180 |
| R Factor (Obs) | 0.0749 |
| R Factor (All) | 0.1647 |
| Weighted R Factor (Obs) | 0.1418 |
| Weighted R Factor (All) | 0.1743 |
Citation: Coles, Simon J. and Hursthouse, Michael B. and Hemming, Karl (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/535)
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