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Information card for entry 1520111
Preview
| Coordinates | 1520111.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H26 N2 O4 |
|---|---|
| Calculated formula | C21 H26 N2 O4 |
| SMILES | O=C1[C@]2(Nc3c1cccc3)CCN1C[C@@H]3C[C@H]([C@@H](O)C)[C@H]1[C@]2(C3)C(=O)OC |
| Title of publication | Ervatamines A-I, Anti-inflammatory Monoterpenoid Indole Alkaloids with Diverse Skeletons from Ervatamia hainanensis. |
| Authors of publication | Zhang, Dong-Bo; Yu, Dao-Geng; Sun, Meng; Zhu, Xu-Xin; Yao, Xiao-Jun; Zhou, Shuang-Yan; Chen, Jian-Jun; Gao, Kun |
| Journal of publication | Journal of natural products |
| Year of publication | 2015 |
| Journal volume | 78 |
| Journal issue | 6 |
| Pages of publication | 1253 - 1261 |
| a | 8.82965 ± 0.00014 Å |
| b | 10.54451 ± 0.00018 Å |
| c | 9.86508 ± 0.00016 Å |
| α | 90° |
| β | 90.6454 ± 0.0016° |
| γ | 90° |
| Cell volume | 918.42 ± 0.03 Å3 |
| Cell temperature | 295.8 ± 0.2 K |
| Ambient diffraction temperature | 295.8 ± 0.2 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 | 0.0583 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.1514 |
| Weighted residual factors for all reflections included in the refinement | 0.1524 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301777 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure. |
1520111.cif |
| 140133 | 2015-07-05 | cif/ Updating files of 1520111, 1520112 Original log message: Adding full bibliography for 1520111--1520112.cif. |
1520111.cif |
| 137541 | 2015-05-30 | cif/ Adding structures of 1520111 via cif-deposit CGI script. |
1520111.cif |
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Users of the data should acknowledge the original authors of the
structural data.