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Information card for entry 1574124
Preview
| Coordinates | 1574124.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C25 H18 O5 S |
|---|---|
| Calculated formula | C25 H18 O5 S |
| SMILES | S1(=O)(=O)C(=Cc2c(C=C1C(=O)c1ccc(OC)cc1)cccc2)C(=O)c1ccccc1 |
| a | 12.6189 ± 0.0007 Å |
| b | 12.2607 ± 0.0005 Å |
| c | 14.3744 ± 0.0008 Å |
| α | 90° |
| β | 112.227 ± 0.007° |
| γ | 90° |
| Cell volume | 2058.7 ± 0.2 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 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 | 0.088 |
| Residual factor for significantly intense reflections | 0.0704 |
| Weighted residual factors for significantly intense reflections | 0.1559 |
| Weighted residual factors for all reflections included in the refinement | 0.1625 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.129 |
| 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. |
1574124.cif |
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Users of the data should acknowledge the original authors of the
structural data.