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Information card for entry 1519686
Preview
| Coordinates | 1519686.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C43 H59 Cl3 N4 O7 |
|---|---|
| Calculated formula | C43 H59 Cl3 N4 O7 |
| SMILES | C(Cl)(Cl)Cl.c12[C@H](C[C@@H]3[C@]([C@H](Cc1c1ccccc1[nH]2)N(C/C3=C/C)C)(CO)C(=O)OC)c1c(cc2c3c([C@@H]4C[C@@H]5CN(CC3)[C@H]4[C@H](C5)CC)[nH]c2c1)OC.O.O.O |
| Title of publication | Ibogan, tacaman, and cytotoxic bisindole alkaloids from tabernaemontana. Cononusine, an iboga alkaloid with unusual incorporation of a pyrrolidone moiety. |
| Authors of publication | Lim, Kuan-Hon; Raja, Vijay J.; Bradshaw, Tracey D.; Lim, Siew-Huah; Low, Yun-Yee; Kam, Toh-Seok |
| Journal of publication | Journal of natural products |
| Year of publication | 2015 |
| Journal volume | 78 |
| Journal issue | 5 |
| Pages of publication | 1129 - 1138 |
| a | 25.987 ± 0.003 Å |
| b | 25.987 ± 0.003 Å |
| c | 12.7789 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7473.7 ± 1.4 Å3 |
| Cell temperature | 100.1 ± 0.5 K |
| Ambient diffraction temperature | 100.1 ± 0.5 K |
| Number of distinct elements | 5 |
| Space group number | 170 |
| Hermann-Mauguin space group symbol | P 65 |
| Hall space group symbol | P 65 |
| Residual factor for all reflections | 0.1952 |
| Residual factor for significantly intense reflections | 0.1011 |
| Weighted residual factors for significantly intense reflections | 0.2296 |
| Weighted residual factors for all reflections included in the refinement | 0.2847 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.183 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1519686.cif |
| 138269 | 2015-06-05 | cif/ Updating files of 1519686 Original log message: Adding full bibliography for 1519686.cif. |
1519686.cif |
| 136813 | 2015-05-18 | cif/ Adding structures of 1519686 via cif-deposit CGI script. |
1519686.cif |
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Users of the data should acknowledge the original authors of the
structural data.