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Information card for entry 1574121
Preview
| Coordinates | 1574121.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H28 Cl O8 S0.25 |
|---|---|
| Calculated formula | C31 H28 O8 S |
| SMILES | S1(=O)(=O)[C@@H]([C@@H]2c3c([C@@H](C2(C(=O)OCC)C(=O)OCC)[C@@H]1C(=O)c1ccccc1)cccc3)C(=O)c1ccccc1 |
| a | 16.8686 ± 0.0004 Å |
| b | 9.1625 ± 0.0002 Å |
| c | 17.9678 ± 0.0004 Å |
| α | 90° |
| β | 107.609 ± 0.002° |
| γ | 90° |
| Cell volume | 2646.95 ± 0.11 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 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 | 0.0448 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.085 |
| Weighted residual factors for all reflections included in the refinement | 0.089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 298369 (current) | 2025-03-11 | cif/ Adding structures of 1574120, 1574121, 1574122, 1574123, 1574124, 1574125, 1574126, 1574127 via cif-deposit CGI script. |
1574121.cif |
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Users of the data should acknowledge the original authors of the
structural data.