C~20~H~33~N~2~, Br,H~2~O
University of Exetera
University of Southamptonb
C20H35BrN2O InChI=1/2C20H33N2.2BrH.2H2O/c2*1-3-4-5-6-7-8-9-10-11-14-17-22-18-21(2)19-15-12-13-16-20(19)22;;;;/h2*12-13,15-16,18H,3-11,14,17H2,1-2H3;2*1H;2*1H2 | Identification Number: | 10.5258/ecrystals/998 |
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| Controlled Keywords: | heterocycles |
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| Date Created: | 22 January 2002 |
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| Deposited On: | 14 Aug 2013 22:43 |
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| Deposited By: | Mr Steve Lamond |
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Depositor CommentsTwo molecules, 2 bromide counter ions and 2 water solvates. The hydrogens could not be located for the water molecules.
Poor data completeness means that disorder cannot be modelled. Data collection parameters| Chemical formula | C20 H33 Br N2 O | | Crystal morphology | | | Crystal system | orthorhombic | | Space group symbol | Pbca | | Cell length a | 16.6539(4) | | Cell length b | 8.8554(2) | | Cell length c | 56.7289(17) | | 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) | 0.0560 | | R Factor (All) | 0.1076 | | Weighted R Factor (Obs) | 0.1272 | | Weighted R Factor (All) | 0.1488 |
Citation: Butts, Craig and Coles, Simon J. and Hursthouse, Michael B. (2002) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/998)
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