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Information card for entry 7154541
Preview
| Coordinates | 7154541.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H16 N2 O5 S Si |
|---|---|
| Calculated formula | C14 H16 N2 O5 S Si |
| SMILES | C[Si](C)(C)c1c(=O)n(ccc1)S(=O)(=O)c1ccc(cc1)N(=O)=O |
| Title of publication | Aryne generation vs. Truce-Smiles and fries rearrangements during the Kobayashi fragmentation reaction: a new bi-aryl synthesis. |
| Authors of publication | Rasheed, O. K.; Hardcastle, I. R.; Raftery, J.; Quayle, P. |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2015 |
| Journal volume | 13 |
| Journal issue | 29 |
| Pages of publication | 8048 - 8052 |
| a | 13.2148 ± 0.0002 Å |
| b | 10.9938 ± 0.0002 Å |
| c | 12.0527 ± 0.0002 Å |
| α | 90° |
| β | 111.879 ± 0.001° |
| γ | 90° |
| Cell volume | 1624.91 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0313 |
| Residual factor for significantly intense reflections | 0.0289 |
| Weighted residual factors for significantly intense reflections | 0.0791 |
| Weighted residual factors for all reflections included in the refinement | 0.0807 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7154541.cif |
| 176428 | 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. |
7154541.cif |
| 153279 | 2015-08-08 | cif/ Updating files of 7154537, 7154538, 7154539, 7154540, 7154541, 7154542 Original log message: Adding full bibliography for 7154537--7154542.cif. |
7154541.cif |
| 139396 | 2015-06-19 | cif/ Adding structures of 7154537, 7154538, 7154539, 7154540, 7154541, 7154542 via cif-deposit CGI script. |
7154541.cif |
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Users of the data should acknowledge the original authors of the
structural data.