Sample Originator: Ian Collinsa and Lynette A. Smytha.
Data Collection: Peter N. Hortonb
Structure Determination: Peter N. Hortonb and Michael B. Hursthouseb.
Institute of Cancer Researcha
University of Southamptonb
C15H14N4O
InChI=1/C18H14N4O/c19-17-16-15(21-22(17)13-9-5-2-6-10-13)11-14(20-18(16)23)12-7-3-1-4-8-12/h1-11H,19H2,(H,20,23)
| Identification Number: | 10.5258/ecrystals/444 |
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| Controlled Keywords: | crystal structures of small organic molecules |
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| Date Created: | 03 June 2008 |
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| Deposited On: | 29 Jan 2010 15:21 |
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| Deposited By: | Dr Peter N Horton |
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Depositor Comments
User Refcode:- LAS-1163-147
Data collection parameters
| Chemical formula | C18 H14 N4 O |
| Crystal morphology | Slab |
| Crystal system | orthorhombic |
| Space group symbol | Pbca |
| Cell length a | 14.7295(4) |
| Cell length b | 14.7023(4) |
| Cell length c | 26.7711(8) |
| 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 | 0.0482 |
| R Factor (Obs) | 0.0654 |
| R Factor (All) | 0.0912 |
| Weighted R Factor (Obs) | 0.1202 |
| Weighted R Factor (All) | 0.1346 |
Citation: Collins, Ian and Smyth, Lynette A. and Horton, Peter N. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/444)
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