Sample Originator: Terry L. Threlfalla.
Data Collection: Susanne L. Hutha
Structure Determination: Susanne L. Hutha and Michael B. Hursthousea.
University of Southamptona
C9H10Br1N1O1
InChI=1/C9H10BrNO/c1-2-9(12)11-8-5-3-7(10)4-6-8/h3-6H,2H2,1H3,(H,11,12)
| Identification Number: | 10.5258/ecrystals/537 |
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| Controlled Keywords: | para-substituted propionanilide |
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| Date Created: | 05 July 2008 |
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| Deposited On: | 01 Aug 2008 16:06 |
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| Deposited By: | Mrs L. Susanne Coles (née) Huth |
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Data collection parameters
| Chemical formula | C9 H10 Br N O |
| Crystal morphology | Cut Needle |
| Crystal system | Orthorhombic |
| Space group symbol | Pbca |
| Cell length a | 9.3819(2) |
| Cell length b | 9.2804(2) |
| Cell length c | 20.7436(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 | 0.0488 |
| R Factor (Obs) | 0.0294 |
| R Factor (All) | 0.0419 |
| Weighted R Factor (Obs) | 0.0579 |
| Weighted R Factor (All) | 0.0644 |
Citation: Huth, Susanne L. and Threlfall, Terry L. and Hursthouse, Michael B. (2008) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/537)
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