Sample Originator: Patrick J. Murphya.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of North Walesa
University of Southamptonb
C12H20N2O3
InChI=1/C12H18N2O2.H2O/c15-11-7-3-1-2-4-8-13-12(16)10-6-5-9-14(10)11;/h1-2,10H,3-9H2,(H,13,16);1H2/b2-1-;/t10-;/m1./s1
| Controlled Keywords: | organic compounds, polymers |
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| Date Created: | 08 October 2003 |
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| Deposited On: | 28 Mar 2012 13:04 |
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| Deposited By: | Mr Steve Lamond |
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Depositor Comments
All hydrogen atoms were fixed.
Data collection parameters
| Chemical formula | C12 H20 N2 O3 |
| Crystal morphology | |
| Crystal system | Orthorhombic |
| Space group symbol | P2(1)2(1)2(1) |
| Cell length a | 4.7254(3) |
| Cell length b | 9.6175(7) |
| Cell length c | 27.407(2) |
| 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 | 0.0637 |
| R Factor (Obs) | 0.0859 |
| R Factor (All) | 0.1314 |
| Weighted R Factor (Obs) | 0.2001 |
| Weighted R Factor (All) | 0.2348 |
Citation: Murphy, Patrick J. and Horton, Peter N. and Hursthouse, Michael B. (2003) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1154/)
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