6,7,9,10,12,13,15,16-Octahydro-benzo-1,4,7,10,13-pentaoxacyclopentadecin
Sample Originator: Esther Rousaya and Jeremy G. Freya. Data Collection: Simon J. Colesa Structure Determination: Simon J. Colesa and Michael B. Hursthousea. University of Southamptona
C14H20O5 InChI=1/C14H20O5/c1-2-4-14-13(3-1)18-11-9-16-7-5-15-6-8-17-10-12-19-14/h1-4H,5-12H2
| Identification Number: | 10.5258/ecrystals/145 |
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| Controlled Keywords: | crown ethers, crown |
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| Date Created: | 07 October 2004 |
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| Deposited On: | 21 Jan 2008 15:29 |
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| Deposited By: | Dr Simon J Coles |
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Depositor CommentsStructure already known, but accurately redetermined for a local research project. Data collection parameters| Chemical formula | C14 H20 O5 | | Crystal morphology | Plate | | Crystal system | Orthorhombic | | Space group symbol | Pbca | | Cell length a | 16.4963(18) | | Cell length b | 8.325(3) | | Cell length c | 20.061(6) | | 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 | 0.0409 | | R Factor (Obs) | 0.0487 | | R Factor (All) | 0.0977 | | Weighted R Factor (Obs) | 0.1008 | | Weighted R Factor (All) | 0.1192 |
Citation: Rousay, Esther and Frey, Jeremy G. and Coles, Simon J. and Hursthouse, Michael B. (2004) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/145)
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