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Information card for entry 1555536
Preview
| Coordinates | 1555536.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H15 Br O3 S |
|---|---|
| Calculated formula | C15 H15 Br O3 S |
| SMILES | Brc1ccccc1S(=O)(=O)C[C@@](c1ccccc1)(O)C |
| Title of publication | Synthesis of β-Hydroxysulfones from Sulfonyl Chlorides and Alkenes Utilizing Visible Light Photocatalytic Sequences. |
| Authors of publication | Pagire, Santosh K.; Paria, Suva; Reiser, Oliver |
| Journal of publication | Organic letters |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 9 |
| Pages of publication | 2106 - 2109 |
| a | 5.92604 ± 0.00015 Å |
| b | 12.2676 ± 0.0003 Å |
| c | 9.9444 ± 0.0002 Å |
| α | 90° |
| β | 103.755 ± 0.002° |
| γ | 90° |
| Cell volume | 702.21 ± 0.03 Å3 |
| Cell temperature | 123 ± 0.2 K |
| Ambient diffraction temperature | 123 ± 0.2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0421 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1082 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 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. |
1555536.cif |
| 238867 | 2019-11-24 | cif/ Adding structures of 1555536 via cif-deposit CGI script. |
1555536.cif |
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Users of the data should acknowledge the original authors of the
structural data.