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Information card for entry 1548838
Preview
| Coordinates | 1548838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H26 N4 O6 S |
|---|---|
| Calculated formula | C18 H26 N4 O6 S |
| SMILES | S(=O)(=O)(N1[C@@H]([C@]1(C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N)c1c(N(=O)=O)cccc1 |
| Title of publication | Total synthesis of the reported structure of ceanothine D <i>via</i> a novel macrocyclization strategy. |
| Authors of publication | Lee, Jisun; Joullié, Madeleine M |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 9 |
| Pages of publication | 2432 - 2436 |
| a | 7.4225 ± 0.0005 Å |
| b | 16.5812 ± 0.001 Å |
| c | 21.1102 ± 0.0014 Å |
| α | 82.789 ± 0.003° |
| β | 85.375 ± 0.003° |
| γ | 84.403 ± 0.003° |
| Cell volume | 2559.1 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0702 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.167 |
| Weighted residual factors for all reflections included in the refinement | 0.1696 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548838.cif |
| 228799 | 2019-11-17 | cif/ Updating files of 1548838 Original log message: Adding full bibliography for 1548838.cif. |
1548838.cif |
| 205995 | 2018-02-01 | cif/ Adding structures of 1548838 via cif-deposit CGI script. |
1548838.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.