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Information card for entry 1553127
Preview
| Coordinates | 1553127.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H16 O2 S |
|---|---|
| Calculated formula | C18 H16 O2 S |
| SMILES | c12ccccc1C(=CC(=CS2(=O)=O)C)Cc1ccccc1 |
| Title of publication | Sulfone promoted Rh(iii)-catalyzed C–H activation and base assisted 1,5-H shift strategy for the construction of seven-membered rings |
| Authors of publication | Chen, Dianpeng; Xing, Gangdong; Zhou, Hongwei |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2015 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | 947 |
| a | 8.3022 ± 0.0003 Å |
| b | 11.1608 ± 0.0004 Å |
| c | 16.3992 ± 0.0006 Å |
| α | 90° |
| β | 94.272 ± 0.001° |
| γ | 90° |
| Cell volume | 1515.31 ± 0.1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.052 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1103 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1553127.cif |
| 233618 | 2019-11-23 | cif/ Adding structures of 1553127 via cif-deposit CGI script. |
1553127.cif |
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Users of the data should acknowledge the original authors of the
structural data.