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Information card for entry 4035172
Preview
| Coordinates | 4035172.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 785 |
|---|---|
| Formula | C15 H23 N O3 |
| Calculated formula | C15 H23 N O3 |
| SMILES | O1N=C2[C@]3([C@@H]1CC[C@H]3[C@H]([C@@H](C2)C(C)C)C(=O)OC)C |
| Title of publication | Azomethine Ylide Cycloaddition Approach toward Dendrobine: Synthesis of 5-Deoxymubironine C. |
| Authors of publication | Williams, Benjamin M.; Trauner, Dirk |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2018 |
| Journal volume | 83 |
| Journal issue | 6 |
| Pages of publication | 3061 - 3068 |
| a | 22.4524 ± 0.0008 Å |
| b | 6.2502 ± 0.0002 Å |
| c | 10.4159 ± 0.0004 Å |
| α | 90° |
| β | 102.201 ± 0.0013° |
| γ | 90° |
| Cell volume | 1428.67 ± 0.09 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 5 |
| Hermann-Mauguin space group symbol | C 1 2 1 |
| Hall space group symbol | C 2y |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.0307 |
| Weighted residual factors for significantly intense reflections | 0.0703 |
| Weighted residual factors for all reflections included in the refinement | 0.0714 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
4035172.cif |
| 226649 | 2019-11-11 | cif/ Adding structures of 4035169, 4035170, 4035171, 4035172 via cif-deposit CGI script. |
4035172.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.