Sample Originator: Chris D. Gabbutta.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Leedsa
University of Southamptonb
C18H17N3O4
InChI=1/C18H20N3O4.C18H18N3O4/c2*1-18(2)10-16(22)15-5-3-4-12(17(15)25-18)11-19-20-13-6-8-14(9-7-13)21(23)24/h3-9,19-20H,10-11H2,1-2H3,(H,23,24);3-9,11,20H,10H2,1-2H3,(H,23,24)/b;19-11+
| Controlled Keywords: | heterocycles |
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| Date Created: | 20 August 2002 |
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| Deposited On: | 16 Feb 2010 14:41 |
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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 | C18 H17 N3 O4 |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 11.2728(5) |
| Cell length b | 12.4398(6) |
| Cell length c | 13.0398(8) |
| Cell angle alpha | 65.856(2) |
| Cell angle beta | 82.077(2) |
| Cell angle gamma | 86.293(2) |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | 0.1779 |
| R Factor (Obs) | 0.1218 |
| R Factor (All) | 0.2614 |
| Weighted R Factor (Obs) | 0.3181 |
| Weighted R Factor (All) | 0.3761 |
Citation: Gabbutt, Chris D. and Horton, Peter N. and Hursthouse, Michael B. (2002) University of Southampton, Crystal Structure Report Archive. (http://ecrystals.chem.soton.ac.uk/1118/)
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