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Information card for entry 1555186
Preview
| Coordinates | 1555186.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H29 N O5 |
|---|---|
| Calculated formula | C22 H29 N O5 |
| SMILES | O=C1N(Cc2ccccc2)[C@H]2[C@@]([C@@H]1O)([C@]1([C@H](OCOC)CC2)CCCC1=O)C.O=C1N(Cc2ccccc2)[C@@H]2[C@]([C@H]1O)([C@]1([C@@H](OCOC)CC2)C(=O)CCC1)C |
| Title of publication | Exploration of 1,3-dipolar cycloaddition reactions to construct the core skeleton of Calyciphylline A-type alkaloids |
| Authors of publication | Zhong, Jiaxin; He, Haibing; Gao, Shuanhu |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 22 |
| Pages of publication | 3781 |
| a | 8.3885 ± 0.0001 Å |
| b | 24.6653 ± 0.0002 Å |
| c | 19.7148 ± 0.0001 Å |
| α | 90° |
| β | 97.294 ± 0.001° |
| γ | 90° |
| Cell volume | 4046.08 ± 0.06 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| 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 | 0.0458 |
| Residual factor for significantly intense reflections | 0.0435 |
| Weighted residual factors for significantly intense reflections | 0.1068 |
| Weighted residual factors for all reflections included in the refinement | 0.1084 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555186.cif |
| 275434 | 2022-05-16 | cif/1 Fixing some Z values and formulae |
1555186.cif |
| 238375 | 2019-11-24 | cif/ Adding structures of 1555184, 1555185, 1555186 via cif-deposit CGI script. |
1555186.cif |
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Users of the data should acknowledge the original authors of the
structural data.