Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C5H10NO2.5
InChI=1/C7H12O4.C3H6N2O/c8-6(9)4-2-1-3-5-7(10)11;6-3-4-1-2-5-3/h8,10H,1-5H2;4-5H,1-2H2/q-2;-1
| Identification Number: | 10.5258/ecrystals/499 |
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| Date Created: | 10 July 2008 |
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| Deposited On: | 22 Jul 2008 16:12 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C5 H9 N O2.50 |
| Crystal morphology | Plate |
| Crystal system | orthorhombic |
| Space group symbol | Cmcm |
| Cell length a | 6.8156(6) |
| Cell length b | 12.7537(12) |
| Cell length c | 14.1899(11) |
| 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 | |
| R Factor (Obs) | 0.0591 |
| R Factor (All) | 0.0896 |
| Weighted R Factor (Obs) | 0.1118 |
| Weighted R Factor (All) | 0.1285 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/499)
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