Sample Originator: Terry L. Threlfalla.
Data Collection: Susanne L. Coles (née Huth)a
Structure Determination: Susanne L. Coles (née Huth)a and Michael B. Hursthousea.
University of Southamptona
C8H9NO2
InChI=1/C8H9NO2/c1-6(10)9-7-3-2-4-8(11)5-7/h2-5,11H,1H3,(H,9,10)
| Identification Number: | 10.5258/ecrystals/1375 |
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| Date Created: | 14 July 2008 |
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| Deposited On: | 30 Mar 2011 18:01 |
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| Deposited By: | Mrs L. Susanne Coles (née) Huth |
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Data collection parameters
| Chemical formula | C8 H9 N O2 |
| Crystal morphology | Needle |
| Crystal system | Orthorhombic |
| Space group symbol | Pna21 |
| Cell length a | 10.5129(4) |
| Cell length b | 17.0435(4) |
| Cell length c | 4.06750(10) |
| 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 | 0.0449 |
| R Factor (Obs) | 0.0306 |
| R Factor (All) | 0.0322 |
| Weighted R Factor (Obs) | 0.0694 |
| Weighted R Factor (All) | 0.0708 |
Citation: Coles (née Huth), Susanne L. and Threlfall, Terry L. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1375)
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