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Information card for entry 4123793
Preview
| Coordinates | 4123793.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H19 N O5 |
|---|---|
| Calculated formula | C14 H19 N O5 |
| SMILES | O(C(C)(C)C)C(=O)N1[C@]2(C#CC)[C@@H](COC[C@H]2O)C1=O.O(C(C)(C)C)C(=O)N1[C@@]2(C#CC)[C@H](COC[C@@H]2O)C1=O |
| Title of publication | Total Synthesis of Gelsemoxonine through a Spirocyclopropane Isoxazolidine Ring Contraction. |
| Authors of publication | Diethelm, Stefan; Carreira, Erick M. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 18 |
| Pages of publication | 6084 - 6096 |
| a | 9.1457 ± 0.0007 Å |
| b | 9.4389 ± 0.0009 Å |
| c | 9.693 ± 0.0008 Å |
| α | 99.622 ± 0.003° |
| β | 116.183 ± 0.003° |
| γ | 97.613 ± 0.003° |
| Cell volume | 719.94 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.043 |
| Weighted residual factors for significantly intense reflections | 0.1134 |
| Weighted residual factors for all reflections included in the refinement | 0.1259 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.967 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123793.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. |
4123793.cif |
| 137993 | 2015-06-04 | cif/ Adding structures of 4123793 via cif-deposit CGI script. |
4123793.cif |
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Users of the data should acknowledge the original authors of the
structural data.