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Information card for entry 4127268
Preview
| Coordinates | 4127268.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H21 N O3 S |
|---|---|
| Calculated formula | C13 H21 N O3 S |
| SMILES | CC(C)(C)S(N[C@@H]1C=CC[C@]21C(=O)OCCC2)=O |
| Title of publication | Calyciphylline B-Type Alkaloids: Total Syntheses of (-)-Daphlongamine H and (-)-Isodaphlongamine H. |
| Authors of publication | Hugelshofer, Cedric L.; Palani, Vignesh; Sarpong, Richmond |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2019 |
| Journal volume | 141 |
| Journal issue | 21 |
| Pages of publication | 8431 - 8435 |
| a | 6.1765 ± 0.0001 Å |
| b | 9.2268 ± 0.0001 Å |
| c | 24.6586 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1405.28 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0249 |
| Residual factor for significantly intense reflections | 0.0249 |
| Weighted residual factors for significantly intense reflections | 0.066 |
| Weighted residual factors for all reflections included in the refinement | 0.066 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4127268.cif |
| 223207 | 2019-11-04 | cif/ Updating files of 4127268 Original log message: Adding full bibliography for 4127268.cif. |
4127268.cif |
| 215220 | 2019-05-17 | cif/ Adding structures of 4127268 via cif-deposit CGI script. |
4127268.cif |
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Users of the data should acknowledge the original authors of the
structural data.