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Information card for entry 4030955
Preview
| Coordinates | 4030955.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H22 N2 O4 Si |
|---|---|
| Calculated formula | C21 H22 N2 O4 Si |
| SMILES | [Si](C#CC(=O)C(\c1ccc(N(=O)=O)cc1)=C/Nc1ccc(OC)cc1)(C)(C)C |
| Title of publication | Regioselective Transition-Metal-Free Synthesis of 2-(Trimethylsilylmethylene)pyrrol-3-ones by Thermal Cyclization of Acetylenic Enamines. |
| Authors of publication | Golubev, Pavel R.; Pankova, Alena S.; Kuznetsov, Mikhail A. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 9 |
| Pages of publication | 4545 - 4552 |
| a | 6.6005 ± 0.0003 Å |
| b | 10.33 ± 0.0003 Å |
| c | 15.2977 ± 0.0005 Å |
| α | 96.372 ± 0.003° |
| β | 95.057 ± 0.003° |
| γ | 98.899 ± 0.003° |
| Cell volume | 1018.22 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0524 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1026 |
| Weighted residual factors for all reflections included in the refinement | 0.1061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
4030955.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. |
4030955.cif |
| 138282 | 2015-06-05 | cif/ Updating files of 4030954, 4030955, 4030956 Original log message: Adding full bibliography for 4030954--4030956.cif. |
4030955.cif |
| 136307 | 2015-05-13 | cif/ Adding structures of 4030955 via cif-deposit CGI script. |
4030955.cif |
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Users of the data should acknowledge the original authors of the
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