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Information card for entry 1547857
Preview
| Coordinates | 1547857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | (-)-19-Hydroxy-O-ethylisoeburnamine |
|---|---|
| Formula | C21 H28 N2 O2 |
| Calculated formula | C21 H28 N2 O2 |
| SMILES | n12c3c(CCN4CCC[C@]([C@@H]34)(C[C@H]1OCC)[C@H](C)O)c1c2cccc1 |
| Title of publication | Biosynthetic Enantiodivergence in the Eburnane Alkaloids from Kopsia. |
| Authors of publication | Chong, Kam-Weng; Yeap, Joanne Soon-Yee; Lim, Siew-Huah; Weber, Jean-Frédéric F; Low, Yun-Yee; Kam, Toh-Seok |
| Journal of publication | Journal of natural products |
| Year of publication | 2017 |
| Journal volume | 80 |
| Journal issue | 11 |
| Pages of publication | 3014 - 3024 |
| a | 8.49956 ± 0.00018 Å |
| b | 12.2136 ± 0.0003 Å |
| c | 16.9889 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1763.62 ± 0.07 Å3 |
| Cell temperature | 143.3 ± 0.9 K |
| Ambient diffraction temperature | 143.3 ± 0.9 K |
| Number of distinct elements | 4 |
| 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 | 0.0335 |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for significantly intense reflections | 0.0784 |
| Weighted residual factors for all reflections included in the refinement | 0.0805 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1547857.cif |
| 203988 | 2017-12-05 | cif/ Updating files of 1547851, 1547852, 1547853, 1547854, 1547855, 1547856, 1547857, 1547858 Original log message: Adding full bibliography for 1547851--1547858.cif. |
1547857.cif |
| 202495 | 2017-11-02 | cif/ Adding structures of 1547857 via cif-deposit CGI script. |
1547857.cif |
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Users of the data should acknowledge the original authors of the
structural data.