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Information card for entry 7240515
Preview
| Coordinates | 7240515.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C25 H24 O5 S |
|---|---|
| Calculated formula | C25 H24 O5 S |
| SMILES | S(=O)(=O)(c1ccccc1)[C@H]1CC[C@@H](c2ccccc2)c2c(C1=O)cc(OC)c(OC)c2.S(=O)(=O)(c1ccccc1)[C@@H]1CC[C@H](c2ccccc2)c2c(C1=O)cc(OC)c(OC)c2 |
| Title of publication | In(OTf)3-catalyzed intramolecular hydroarylation of α-phenylallyl β-ketosulfones – synthesis of sulfonyl 1-benzosuberones and 1-tetralones |
| Authors of publication | Chang, Meng-Yang; Lai, Kai-Xiang; Chang, Yu-Lun |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 31 |
| Pages of publication | 18231 - 18244 |
| a | 12.283 ± 0.0019 Å |
| b | 19.038 ± 0.004 Å |
| c | 9.2274 ± 0.0014 Å |
| α | 90° |
| β | 107.381 ± 0.009° |
| γ | 90° |
| Cell volume | 2059.2 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0745 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1017 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7240515.cif |
| 258102 | 2020-10-06 | cif/ Updating files of 7240513, 7240514, 7240515, 7240516 Original log message: Adding full bibliography for 7240513--7240516.cif. |
7240515.cif |
| 252046 | 2020-05-14 | cif/ Adding structures of 7240513, 7240514, 7240515, 7240516 via cif-deposit CGI script. |
7240515.cif |
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Users of the data should acknowledge the original authors of the
structural data.