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Information card for entry 4033852
Preview
| Coordinates | 4033852.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H27 N O4 |
|---|---|
| Calculated formula | C17 H27 N O4 |
| SMILES | O=C1C(=C(C)C[C@@H]2[C@@]31CCCN(C)CCC=C3[C@@H](O)C2)O.O |
| Title of publication | Phlegmadine A: A <i>Lycopodium</i> Alkaloid with a Unique Cyclobutane Ring from <i>Phlegmariurus phlegmaria</i>. |
| Authors of publication | Zhang, Zhi-Jun; Wang, Chen; Wu, Xing-De; Huang, Yan; Zhou, Wen-Xia; Zhao, Qin-Shi |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2019 |
| Journal volume | 84 |
| Journal issue | 17 |
| Pages of publication | 11301 - 11305 |
| a | 13.2222 ± 0.0003 Å |
| b | 14.2829 ± 0.0004 Å |
| c | 17.1194 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3233.02 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0286 |
| Residual factor for significantly intense reflections | 0.0285 |
| Weighted residual factors for significantly intense reflections | 0.0754 |
| Weighted residual factors for all reflections included in the refinement | 0.0755 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4033852.cif |
| 222429 | 2019-11-04 | cif/ Adding structures of 4033852 via cif-deposit CGI script. |
4033852.cif |
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Users of the data should acknowledge the original authors of the
structural data.