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Information card for entry 2020803
Preview
| Coordinates | 2020803.cif |
|---|---|
| Structure factors | 2020803.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | (1<i>S</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>,7<i>R</i>,8<i>R</i>,9<i>R</i>,10<i>S</i>)-6-Acetoxy-4,9,10-trihydroxy-2,2,5a,9-tetramethyloctahydro-2<i>H</i>-3,9a-methanobenzo[<i>b</i>]oxepin-5-yl furan-3-carboxylate |
|---|---|
| Formula | C22 H30 O9 |
| Calculated formula | C22 H30 O9 |
| Title of publication | A dihydro-β-agarofuran sesquiterpene from <i>Maytenus boaria</i> |
| Authors of publication | Paz, Cristian; von Dossow, Daniela; Tiznado, Victor; Suarez, Sebastián; Cukiernik, Fabio D.; Baggio, Ricardo |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 6 |
| Pages of publication | 451 - 457 |
| a | 9.1605 ± 0.0003 Å |
| b | 13.8069 ± 0.0005 Å |
| c | 16.8625 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2132.74 ± 0.14 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 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 | 0.0638 |
| Residual factor for significantly intense reflections | 0.0605 |
| Weighted residual factors for significantly intense reflections | 0.1572 |
| Weighted residual factors for all reflections included in the refinement | 0.1648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020803.cif 2020803.hkl |
| 199091 | 2017-07-25 | cif/ hkl/ Adding structures of 2020803 via cif-deposit CGI script. |
2020803.cif 2020803.hkl |
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Users of the data should acknowledge the original authors of the
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