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Information card for entry 4033851
Preview
| Coordinates | 4033851.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H25 N O2 |
|---|---|
| Calculated formula | C17 H25 N O2 |
| SMILES | O[C@@H]1[C@]23[C@@H]4CCN(C)CCC[C@]52C(=O)[C@@H]4[C@@]3(C[C@H]5C1)C |
| 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 | 7.4961 ± 0.0002 Å |
| b | 7.4595 ± 0.0002 Å |
| c | 13.2851 ± 0.0003 Å |
| α | 90° |
| β | 104.771 ± 0.001° |
| γ | 90° |
| Cell volume | 718.32 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0326 |
| Residual factor for significantly intense reflections | 0.0326 |
| Weighted residual factors for significantly intense reflections | 0.0854 |
| Weighted residual factors for all reflections included in the refinement | 0.0855 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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. |
4033851.cif |
| 222428 | 2019-11-04 | cif/ Adding structures of 4033851 via cif-deposit CGI script. |
4033851.cif |
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Users of the data should acknowledge the original authors of the
structural data.