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Information card for entry 1557810
Preview
| Coordinates | 1557810.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H15 N3 O4 |
|---|---|
| Calculated formula | C12 H15 N3 O4 |
| SMILES | COc1ccc(cc1)C(=O)/N=C(/NC)NC(=O)OC |
| Title of publication | Synthesis of the 1,2,4-Thiadiazole Alkaloid Polyaurine B |
| Authors of publication | Anstis, Daniel G.; Lindsay, Ashley C.; Söhnel, Tilo; Sperry, Jonathan |
| Journal of publication | Journal of Natural Products |
| Year of publication | 2020 |
| a | 6.6373 ± 0.0001 Å |
| b | 13.1251 ± 0.0002 Å |
| c | 14.4267 ± 0.0002 Å |
| α | 90° |
| β | 99.673 ± 0.002° |
| γ | 90° |
| Cell volume | 1238.92 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0373 |
| Residual factor for significantly intense reflections | 0.0323 |
| Weighted residual factors for significantly intense reflections | 0.0856 |
| Weighted residual factors for all reflections included in the refinement | 0.0889 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250865 (current) | 2020-04-17 | cif/ Adding structures of 1557810 via cif-deposit CGI script. |
1557810.cif |
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Users of the data should acknowledge the original authors of the
structural data.