Sample Originator: Robert S. Warda.
Data Collection: Mary Harmanb and Michael B. Hursthousec
Structure Determination: Mary Harmanb.
University College of Swanseaa
University of Wales, Cardiffb
University of Southamptonc
C21H22O6
InChI=1/C21H22O6/c1-24-18-8-14-12(6-17(18)22)5-16-13(10-27-21(16)23)4-11-7-19(25-2)20(26-3)9-15(11)14/h6-9,13,16,22H,4-5,10H2,1-3H3/t13-,16+/m1/s1
| Identification Number: | 10.5258/ecrystals/1022 |
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| Controlled Keywords: | organic compounds |
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| Date Created: | 06 September 1992 |
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| Deposited On: | 14 Aug 2013 23:26 |
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| Deposited By: | Mr Steve Lamond |
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Data collection parameters
| Chemical formula | C21 H22 O6 |
| Crystal morphology | |
| Crystal system | Triclinic |
| Space group symbol | P-1 |
| Cell length a | 8.270(5) |
| Cell length b | 8.870(4) |
| Cell length c | 13.050(9) |
| Cell angle alpha | 81.84(3) |
| Cell angle beta | 84.41(3) |
| Cell angle gamma | 78.71(1) |
| Data collection temperature | 293(2) |
Refinement results
| Solution figure of merit | |
| R Factor (Obs) | 0.0425 |
| R Factor (All) | 0.0930 |
| Weighted R Factor (Obs) | 0.0806 |
| Weighted R Factor (All) | 0.1216 |
Citation: Ward, Robert S. and Harman, Mary and Hursthouse, Michael B. (1992) University of Southampton, Crystal Structure Report Archive. (doi:10.5258/ecrystals/1022)
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