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Information card for entry 1557040
Preview
| Coordinates | 1557040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H10 Br2 N2 O |
|---|---|
| Calculated formula | C17 H10 Br2 N2 O |
| SMILES | Brc1ccc2c(C(=O)c3c[nH]c4c3ccc(Br)c4)c[nH]c2c1 |
| Title of publication | Structure Reassignment of Echinosulfone A and the Echinosulfonic Acids A-D Supported by Single-Crystal X-ray Diffraction and Density Functional Theory Analysis. |
| Authors of publication | Sala, Samuele; Nealon, Gareth L.; Sobolev, Alexandre N.; Fromont, Jane; Gomez, Oliver; Flematti, Gavin R. |
| Journal of publication | Journal of natural products |
| Year of publication | 2020 |
| Journal volume | 83 |
| Journal issue | 1 |
| Pages of publication | 105 - 110 |
| a | 10.0349 ± 0.0004 Å |
| b | 8.3874 ± 0.0004 Å |
| c | 17.4347 ± 0.0008 Å |
| α | 90° |
| β | 91.005 ± 0.004° |
| γ | 90° |
| Cell volume | 1467.2 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0573 |
| Residual factor for significantly intense reflections | 0.0437 |
| Weighted residual factors for significantly intense reflections | 0.1056 |
| Weighted residual factors for all reflections included in the refinement | 0.1177 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1557040.cif |
| 247537 | 2020-02-04 | cif/ Updating files of 1557040 Original log message: Adding full bibliography for 1557040.cif. |
1557040.cif |
| 246843 | 2020-01-15 | cif/ Adding structures of 1557040 via cif-deposit CGI script. |
1557040.cif |
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Users of the data should acknowledge the original authors of the
structural data.