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Information card for entry 4038506
Preview
| Coordinates | 4038506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H15 N O3 |
|---|---|
| Calculated formula | C18 H15 N O3 |
| SMILES | O=C1N(c2ccc(cc2)C)C(=O)c2c1c1c(OCC1C)cc2 |
| 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 | 8.8161 ± 0.0004 Å |
| b | 9.5583 ± 0.0005 Å |
| c | 9.7852 ± 0.0004 Å |
| α | 70.157 ± 0.002° |
| β | 73.487 ± 0.002° |
| γ | 68.453 ± 0.002° |
| Cell volume | 709.31 ± 0.06 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298.51 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0443 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.114 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
4038506.cif |
| 253733 | 2020-07-04 | cif/ Updating files of 4038505, 4038506 Original log message: Adding full bibliography for 4038505--4038506.cif. |
4038506.cif |
| 253333 | 2020-06-23 | cif/ Adding structures of 4038506 via cif-deposit CGI script. |
4038506.cif |
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Users of the data should acknowledge the original authors of the
structural data.