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Information card for entry 1529285
Preview
| Coordinates | 1529285.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H25 N O4 |
|---|---|
| Calculated formula | C18 H25 N O4 |
| SMILES | O=C1C[C@@H](C[C@H]2CC(=O)[C@H]3[C@@]12C[C@H]1[C@@H]3CCN(C1)C(=O)OC)C |
| Title of publication | Exceedingly Concise and Elegant Synthesis of (+)-Paniculatine, (-)-Magellanine, and (+)-Magellaninone. |
| Authors of publication | Lin, Kuo-Wei; Ananthan, Bakthavachalam; Tseng, Sheng-Fang; Yan, Tu-Hsin |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 15 |
| Pages of publication | 3938 - 3940 |
| a | 8.5383 ± 0.0005 Å |
| b | 7.6057 ± 0.0004 Å |
| c | 12.8523 ± 0.0008 Å |
| α | 90° |
| β | 104.589 ± 0.007° |
| γ | 90° |
| Cell volume | 807.71 ± 0.09 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 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 | 0.0517 |
| Residual factor for significantly intense reflections | 0.0377 |
| Weighted residual factors for significantly intense reflections | 0.0666 |
| Weighted residual factors for all reflections included in the refinement | 0.0686 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1529285.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1529285.cif |
| 154770 | 2015-09-06 | cif/ Updating files of 1529283, 1529284, 1529285 Original log message: Adding full bibliography for 1529283--1529285.cif. |
1529285.cif |
| 152529 | 2015-07-25 | cif/ Adding structures of 1529285 via cif-deposit CGI script. |
1529285.cif |
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Users of the data should acknowledge the original authors of the
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