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Information card for entry 2012549
Preview
Coordinates | 2012549.cif |
---|---|
Structure factors | 2012549.hkl |
Original IUCr paper | HTML |
External links | ChemSpider |
Common name | ginkgolide J dihydrate |
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Chemical name | (1S,2R,3S,3aS,4R,6aR,7aR,7bR,8S,10aS,11aS) 3-(1,1-dimethylethyl) hexahydro-2,4,7b-trihydroxy-8-methyl-9H-1,7a-(epoxymethano)-1H, 6aH-cyclopenta[c]furo[2,3-b]furo[3',2':3,4]cyclopenta[1,2-d] furan-5,9,12(4H)-trione dihydrate |
Formula | C20 H28 O12 |
Calculated formula | C20 H28 O12 |
SMILES | O[C@]12[C@@H](OC(=O)[C@H]2C)C[C@@]23[C@]41O[C@@H]1OC(=O)[C@H](O)[C@]31[C@@H]([C@@H](O)[C@H]2OC4=O)C(C)(C)C.O.O |
Title of publication | Three ginkgolide hydrates from <i>Ginkgo biloba</i> L.: ginkgolide A monohydrate, ginkgolide C sesquihydrate and ginkgolide J dihydrate, all determined at 120K |
Authors of publication | Jianping, Zhao; Muhammad, Ilias; Dunbar, D. Chuck; Khan, Ikhlas A.; Fischer, Nikolaus H.; Fronczek, Frank R. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2002 |
Journal volume | 58 |
Journal issue | 3 |
Pages of publication | o195 - o198 |
a | 11.403 ± 0.002 Å |
b | 12.95 ± 0.003 Å |
c | 13.646 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2015.1 ± 0.7 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 3 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.031 |
Residual factor for significantly intense reflections | 0.029 |
Weighted residual factors for significantly intense reflections | 0.073 |
Weighted residual factors for all reflections included in the refinement | 0.074 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/2012549.html
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