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Information card for entry 1519694
Preview
| Coordinates | 1519694.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H11 N O4 S |
|---|---|
| Calculated formula | C14 H11 N O4 S |
| SMILES | S(=O)(=O)(c1ccccc1)/C=C/c1ccc(N(=O)=O)cc1 |
| Title of publication | A Direct Metal-Free Decarboxylative Sulfono Functionalization (DSF) of Cinnamic Acids to α,β-Unsaturated Phenyl Sulfones. |
| Authors of publication | Singh, Rahul; Allam, Bharat Kumar; Singh, Neetu; Kumari, Kumkum; Singh, Satish Kumar; Singh, Krishna Nand |
| Journal of publication | Organic letters |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 11 |
| Pages of publication | 2656 - 2659 |
| a | 5.7372 ± 0.0005 Å |
| b | 21.0648 ± 0.0018 Å |
| c | 10.9631 ± 0.0011 Å |
| α | 90° |
| β | 94.428 ± 0.007° |
| γ | 90° |
| Cell volume | 1321 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1744 |
| Residual factor for significantly intense reflections | 0.0911 |
| Weighted residual factors for significantly intense reflections | 0.2394 |
| Weighted residual factors for all reflections included in the refinement | 0.3092 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
1519694.cif |
| 141410 | 2015-07-09 | cif/ Updating files of 1519694 Original log message: Adding full bibliography for 1519694.cif. |
1519694.cif |
| 136852 | 2015-05-18 | cif/ Adding structures of 1519694 via cif-deposit CGI script. |
1519694.cif |
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Users of the data should acknowledge the original authors of the
structural data.