Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C6H11NO3
InChI=1/C4H10NO.C4H4O4/c1-3-6-4-2-5-1;5-3(6)1-2-4(7)8/h1-5H2;1-2,5,7H/q;-2/p-2/b;2-1+
| Identification Number: | 10.5258/ecrystals/492 |
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| Date Created: | 10 July 2008 |
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| Deposited On: | 22 Jul 2008 16:13 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C6 H11 N O3 |
| Crystal morphology | Rod |
| Crystal system | monoclinic |
| Space group symbol | P21/c |
| Cell length a | 10.7285(4) |
| Cell length b | 7.7897(3) |
| Cell length c | 8.8064(3) |
| Cell angle alpha | 90.00 |
| Cell angle beta | 106.793(2) |
| Cell angle gamma | 90.00 |
| Data collection temperature | 120(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0407 |
| R Factor (All) | 0.0606 |
| Weighted R Factor (Obs) | 0.1020 |
| Weighted R Factor (All) | 0.1106 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/492)
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