Sample Originator: Nick Blagdenb and David Berryb.
Data Collection: Simon J. Colesa
Structure Determination: Simon J. Colesa and Michael B. Hursthousea.
University of Southamptona
University of Bradfordb
C21H20FN2O3
InChI=1/C7H10O2.C7H8.C6H6N2O.CH4.2FH/c1-4-5(2)6(3)7(8)9;1-7-5-3-2-4-6-7;7-6(9)5-2-1-3-8-4-5;;;/h4,6H,1-2H2,3H3,(H,8,9);2-6H,1H3;1-4H,(H2,7,9);1H4;2*1H/t6-;;;;;/m0...../s1
| Identification Number: | 10.5258/ecrystals/409 |
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| Date Created: | 08 May 2008 |
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| Deposited On: | 08 May 2008 23:41 |
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| Deposited By: | Dr Simon J Coles |
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Data collection parameters
| Chemical formula | C21 H20 F N2 O3 |
| Crystal morphology | Blade |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/c |
| Cell length a | 27.4599(12) |
| Cell length b | 5.6654(2) |
| Cell length c | 11.4275(5) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 92.250(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0564 |
| R Factor (Obs) | 0.0543 |
| R Factor (All) | 0.1033 |
| Weighted R Factor (Obs) | 0.1219 |
| Weighted R Factor (All) | 0.1448 |
Citation: Coles, Simon J. and Hursthouse, Michael B. and Blagden, Nick and Berry, David (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/409)
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