Sample Originator: Ian Cunnighama.
Data Collection: Simon J. Colesb and Michael B. Hursthouseb
Structure Determination: Simon J. Colesb.
University of Surreya
University of Southamptonb
C20H18ClNO2
InChI=1/C20H18ClNO2/c1-14(21)19(23)22(20(24)16-9-3-2-4-10-16)18-13-7-11-15-8-5-6-12-17(15)18/h2-4,7,9-11,13H,1,5-6,8,12H2
| Controlled Keywords: | metalloporphyrins, molecular mimicry, metabolism |
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| Date Created: | 25 May 2005 |
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| Deposited On: | 17 Feb 2010 16:18 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C20 H18 Cl N O2 |
| Crystal morphology | Block |
| Crystal system | Orthorhombic |
| Space group symbol | Pbca |
| Cell length a | 14.0434(9) |
| Cell length b | 13.6783(8) |
| Cell length c | 16.8919(10) |
| 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 | |
| R Factor (Obs) | 0.0353 |
| R Factor (All) | 0.0476 |
| Weighted R Factor (Obs) | 0.0894 |
| Weighted R Factor (All) | 0.0966 |
Citation: Cunnigham, Ian and Coles, Simon J. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1071/)
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