Sample Originator: Anna K. Crofta.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Wales, Bangora
University of Southamptonb
C17H13BrN2O4
InChI=1/C17H16N2O4.2CH4.Br2/c1-9-6-14-12-4-2-10(18(20)21)7-15(12)17(9)16-8-11(19(22)23)3-5-13(14)16;;;1-2/h2-5,7-9,14,17H,6H2,1H3,(H,20,21)(H,22,23);2*1H4;/t9-,14-,17+;;;/m0.../s1
| Controlled Keywords: | protein interactions, aromatic organic compounds |
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| Date Created: | 08 April 2005 |
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| Deposited On: | 17 Feb 2010 13:27 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C17 H13 Br N2 O4 |
| Crystal morphology | Cut Blade |
| Crystal system | monoclinic |
| Space group symbol | C2/c |
| Cell length a | 18.884(5) |
| Cell length b | 9.725(3) |
| Cell length c | 18.447(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 112.90(3) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0464 |
| R Factor (Obs) | 0.0898 |
| R Factor (All) | 0.1506 |
| Weighted R Factor (Obs) | 0.1724 |
| Weighted R Factor (All) | 0.1940 |
Citation: Croft, Anna K. and Horton, Peter N. and Hursthouse, Michael B. (2005) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1115/)
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