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Information card for entry 4029508
Preview
| Coordinates | 4029508.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | ubsd01 |
|---|---|
| Formula | C25 H22 N2 O6 S |
| Calculated formula | C25 H22 N2 O6 S |
| SMILES | S(=O)(=O)(N1C(CC=C1COC(=O)c1ccc(N(=O)=O)cc1)c1ccccc1)c1ccc(cc1)C |
| Title of publication | Gold(I)-Promoted Heterocyclization of Internal Alkynes: A Comparative Study of Direct Metallate 5-endo-dig Cyclization versus a Stepwise Cyclization. |
| Authors of publication | French, Jonathan M.; Diver, Steven T. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 12 |
| Pages of publication | 5569 - 5585 |
| a | 10.1565 ± 0.0014 Å |
| b | 10.4149 ± 0.0014 Å |
| c | 11.8711 ± 0.0016 Å |
| α | 96.047 ± 0.002° |
| β | 110.545 ± 0.002° |
| γ | 105.94 ± 0.002° |
| Cell volume | 1101.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0928 |
| Residual factor for significantly intense reflections | 0.0552 |
| Weighted residual factors for significantly intense reflections | 0.1306 |
| Weighted residual factors for all reflections included in the refinement | 0.1532 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4029508.cif |
| 178474 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95. |
4029508.cif |
| 119187 | 2014-07-05 | cif/ Updating files of 4029508 Original log message: Adding full bibliography for 4029508.cif. |
4029508.cif |
| 114925 | 2014-05-30 | cif/ Adding structures of 4029508 via cif-deposit CGI script. |
4029508.cif |
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Users of the data should acknowledge the original authors of the
structural data.