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Information card for entry 2220980
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Coordinates | 2220980.cif |
---|---|
Structure factors | 2220980.hkl |
Original IUCr paper | HTML |
Common name | Salvinoric Acid |
---|---|
Chemical name | (2<i>S</i>,4a<i>R</i>,6a<i>R</i>,7<i>R</i>,9<i>S</i>,10a<i>S</i>,10b<i>R</i>)- 7-Carboxy-2-(3-furyl)-6a,10b-dimethyl-4,10- dioxoperhydrobenzo[<i>f</i>]isochromen-9-yl acetate |
Formula | C22 H26 O8 |
Calculated formula | C22 H26 O8 |
SMILES | CC(=O)O[C@H]1C[C@@H](C(=O)O)[C@]2([C@H](C1=O)[C@@]1(C)C[C@H](OC(=O)[C@@H]1CC2)c1cocc1)C |
Title of publication | (2<i>S</i>,4a<i>R</i>,6a<i>R</i>,7<i>R</i>,9<i>S</i>,10a<i>S</i>,10b<i>R</i>)-7-Carboxy-2-(3-furyl)-6a,10b-dimethyl-4,10-dioxoperhydrobenzo[<i>f</i>]isochromen-9-yl acetate |
Authors of publication | Carvalho, Paulo; Kutrzeba, Lukasz M.; Zjawiony, Jordan K.; Avery, Mitchell A. |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 3 |
Pages of publication | o471 - o472 |
a | 11.2735 ± 0.0006 Å |
b | 16.8015 ± 0.0009 Å |
c | 11.3765 ± 0.0006 Å |
α | 90° |
β | 111.934 ± 0.003° |
γ | 90° |
Cell volume | 1998.86 ± 0.19 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0319 |
Residual factor for significantly intense reflections | 0.0285 |
Weighted residual factors for significantly intense reflections | 0.0662 |
Weighted residual factors for all reflections included in the refinement | 0.0741 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2220980.html
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