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Information card for entry 1546212
Preview
| Coordinates | 1546212.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H23 N3 O3 |
|---|---|
| Calculated formula | C21 H23 N3 O3 |
| SMILES | O=C1N2[C@@H]3C(=CCC[C@]3(/C(=N/Nc3ccccc3)CCC2)C(=O)OC)C=C1 |
| Title of publication | Asymmetric Total Synthesis of Pentacyclic Indole Alkaloid Andranginine and Absolute Configuration of Natural Product Isolated from Kopsia arborea. |
| Authors of publication | Tooriyama, Shino; Mimori, Yuji; Wu, Yuqiu; Kogure, Noriyuki; Kitajima, Mariko; Takayama, Hiromitsu |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 10 |
| Pages of publication | 2722 - 2725 |
| a | 8.0393 ± 0.0002 Å |
| b | 8.6325 ± 0.0003 Å |
| c | 13.2604 ± 0.0004 Å |
| α | 90° |
| β | 90.9524 ± 0.0018° |
| γ | 90° |
| Cell volume | 920.13 ± 0.05 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0671 |
| Residual factor for significantly intense reflections | 0.0441 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1316 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54187 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. |
1546212.cif |
| 197357 | 2017-06-05 | cif/ Adding structures of 1546212 via cif-deposit CGI script. |
1546212.cif |
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Users of the data should acknowledge the original authors of the
structural data.