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Information card for entry 1553213
Preview
| Coordinates | 1553213.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H25 Cl N2 O2 |
|---|---|
| Calculated formula | C17 H25 Cl N2 O2 |
| SMILES | [Cl-].[NH2+]1CCC[C@@]2(O)[C@]31C[C@H](C[C@H]2Cc1nc(OC)ccc31)C |
| Title of publication | Asymmetric total synthesis of Lycopodium alkaloids α-obscurine, N-desmethyl-α-obscurine, β-obscurine and N-desmethyl-β-obscurine |
| Authors of publication | Fu, Jian-Guo; Xu, Guang-Qiang; Ding, Rui; Lin, Guo-Qiang; Sun, Bing-Feng |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2016 |
| Journal volume | 3 |
| Journal issue | 1 |
| Pages of publication | 62 |
| a | 10.351 ± 0.003 Å |
| b | 11.942 ± 0.003 Å |
| c | 26.963 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3332.9 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 20 |
| Hermann-Mauguin space group symbol | C 2 2 21 |
| Hall space group symbol | C 2c 2 |
| Residual factor for all reflections | 0.0725 |
| Residual factor for significantly intense reflections | 0.0543 |
| Weighted residual factors for significantly intense reflections | 0.1086 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1553213.cif |
| 233705 | 2019-11-23 | cif/ Adding structures of 1553212, 1553213 via cif-deposit CGI script. |
1553213.cif |
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Users of the data should acknowledge the original authors of the
structural data.