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Information card for entry 1562349
Preview
| Coordinates | 1562349.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H16 N2 |
|---|---|
| Calculated formula | C17 H16 N2 |
| SMILES | c1(cc2ccccc2[nH]1)c1cc2CCCCc2cn1 |
| Title of publication | Gelstriamine A, a Triamino Monoterpene Indole Alkaloid with a Caged 6/5/7/6/6/5 Scaffold and Analgesic Alkaloids from <i>Gelsemium elegans</i> Stems. |
| Authors of publication | Jin, Pengfei; Zhan, Guanqun; Zheng, Guijuan; Liu, Junjun; Peng, Xiang; Huang, Lang; Gao, Biao; Yuan, Xinghua; Yao, Guangmin |
| Journal of publication | Journal of natural products |
| Year of publication | 2021 |
| Journal volume | 84 |
| Journal issue | 4 |
| Pages of publication | 1326 - 1334 |
| a | 15.9907 ± 0.0002 Å |
| b | 11.3667 ± 0.0001 Å |
| c | 15.9469 ± 0.0002 Å |
| α | 90° |
| β | 114.149 ± 0.001° |
| γ | 90° |
| Cell volume | 2644.87 ± 0.06 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301787 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure. |
1562349.cif |
| 264809 | 2021-05-04 | cif/ Adding structures of 1562349 via cif-deposit CGI script. |
1562349.cif |
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Users of the data should acknowledge the original authors of the
structural data.