Sample Originator: Craig Buttsa.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Exetera
University of Southamptonb
C12H19BrN2O
InChI=1/C12H17N2.BrH.H2O/c1-3-4-9-14-10-13(2)11-7-5-6-8-12(11)14;;/h5-8,10H,3-4,9H2,1-2H3;1H;1H2
| Identification Number: | 10.5258/ecrystals/946 |
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| Controlled Keywords: | chirality, heterocycles |
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| Date Created: | 18 January 2002 |
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| Deposited On: | 23 Oct 2009 17:24 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C12 H19 Br N2 O |
| Crystal morphology | |
| Crystal system | Monoclinic |
| Space group symbol | P2(1)/n |
| Cell length a | 5.1010(2) |
| Cell length b | 18.7081(8) |
| Cell length c | 13.7459(7) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 90.676(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.0488 |
| R Factor (Obs) | 0.0387 |
| R Factor (All) | 0.0527 |
| Weighted R Factor (Obs) | 0.0920 |
| Weighted R Factor (All) | 0.0998 |
Citation: Butts, Craig and Horton, Peter N. and Hursthouse, Michael B. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/946)
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