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Information card for entry 4038505
Preview
| Coordinates | 4038505.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H21 N O6 S |
|---|---|
| Calculated formula | C20 H21 N O6 S |
| SMILES | S(=O)(=O)(NC(=O)c1c(c2c(OCC2(C)C)cc1)C(=O)OC)c1ccc(cc1)C |
| Title of publication | Sulfoximine-Assisted Unsymmetrical Twofold C-H Functionalization of Arenes. |
| Authors of publication | Ghosh, Koushik; Ghosh, Arghadip; Mukherjee, Kallol; Rit, Raja K.; Sahoo, Akhila K. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| Journal volume | 85 |
| Journal issue | 13 |
| Pages of publication | 8618 - 8626 |
| a | 8.4889 ± 0.0005 Å |
| b | 23.1788 ± 0.0013 Å |
| c | 10.7372 ± 0.0006 Å |
| α | 90° |
| β | 108.396 ± 0.007° |
| γ | 90° |
| Cell volume | 2004.7 ± 0.2 Å3 |
| Cell temperature | 237 ± 190 K |
| Ambient diffraction temperature | 237 ± 190 K |
| Number of distinct elements | 5 |
| 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 | 0.0873 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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 |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4038505.cif |
| 253733 | 2020-07-04 | cif/ Updating files of 4038505, 4038506 Original log message: Adding full bibliography for 4038505--4038506.cif. |
4038505.cif |
| 253332 | 2020-06-23 | cif/ Adding structures of 4038505 via cif-deposit CGI script. |
4038505.cif |
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Users of the data should acknowledge the original authors of the
structural data.