Sample Originator: Peter J. Hollimana.
Data Collection: Peter N. Hortonb and Michael B. Hursthouseb
Structure Determination: Peter N. Hortonb.
University of Wales, Bangora
University of Southamptonb
C12H13NO2
InChI=1/C12H13NO2/c1-7-12(2,3)9-6-8(11(14)15)4-5-10(9)13-7/h4-6H,1-3H3,(H,14,15)
| Identification Number: | 10.5258/ecrystals/718 |
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| Controlled Keywords: | aromatic organic compounds, carboxylic acids |
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| Date Created: | 22 May 2009 |
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| Deposited On: | 26 Jan 2010 11:12 |
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| Deposited By: | Dr Peter N Horton |
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Data collection parameters
| Chemical formula | C12 H13 N O2 |
| Crystal morphology | Cut Slab |
| Crystal system | orthorhombic |
| Space group symbol | Pbcn |
| Cell length a | 39.9227(15) |
| Cell length b | 8.3170(3) |
| Cell length c | 12.9213(5) |
| 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 | 0.0550 |
| R Factor (Obs) | 0.0711 |
| R Factor (All) | 0.1007 |
| Weighted R Factor (Obs) | 0.1292 |
| Weighted R Factor (All) | 0.1450 |
Citation: Holliman, Peter J. and Horton, Peter N. and Hursthouse, Michael B. (2009) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/718)
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