Sample Originator: Samantha K. Calleara and Michael B. Hursthousea.
Data Collection: Samantha K. Calleara
Structure Determination: Samantha K. Calleara.
University of Southamptona
C5H7NO3
InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3,6,8H,1-2H2/q-2/t3-/m1/s1
| Identification Number: | 10.5258/ecrystals/551 |
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| Date Created: | 04 August 2008 |
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| Deposited On: | 14 Apr 2009 20:55 |
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| Deposited By: | Dr Samantha K Callear |
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Data collection parameters
| Chemical formula | C5 H7 N O3 |
| Crystal morphology | Block |
| Crystal system | orthorhombic |
| Space group symbol | P212121 |
| Cell length a | 8.1972(10) |
| Cell length b | 14.340(2) |
| Cell length c | 14.6661(15) |
| 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) | 0.0518 |
| R Factor (All) | 0.1088 |
| Weighted R Factor (Obs) | 0.0942 |
| Weighted R Factor (All) | 0.1118 |
Citation: Callear, Samantha K. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/551)
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