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Information card for entry 7245191
Preview
| Coordinates | 7245191.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H13 Br O4 S |
|---|---|
| Calculated formula | C10 H13 Br O4 S |
| SMILES | Brc1ccc(cc1)C(OC)CS(=O)(=O)OC |
| Title of publication | Electrochemical multi-component reaction of potassium metabisulfite with alkenes and alcohols enabling synthesis of sulfonate esters |
| Authors of publication | Liu, Jiang; Xu, Jingcheng; Mei, Haibo; Han, Jianlin |
| Journal of publication | Green Chemistry |
| Year of publication | 2022 |
| Journal volume | 24 |
| Journal issue | 16 |
| Pages of publication | 6113 - 6118 |
| a | 6.7194 ± 0.0006 Å |
| b | 7.7474 ± 0.0007 Å |
| c | 12.013 ± 0.0011 Å |
| α | 88.533 ± 0.007° |
| β | 79.948 ± 0.008° |
| γ | 87.813 ± 0.007° |
| Cell volume | 615.21 ± 0.1 Å3 |
| Cell temperature | 199.99 ± 0.1 K |
| Ambient diffraction temperature | 199.99 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0872 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
| 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 |
|---|---|---|---|
| 278426 (current) | 2022-10-07 | cif/ Updating files of 7245191 Original log message: Adding full bibliography for 7245191.cif. |
7245191.cif |
| 276854 | 2022-07-23 | cif/ Adding structures of 7245191 via cif-deposit CGI script. |
7245191.cif |
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Users of the data should acknowledge the original authors of the
structural data.