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Information card for entry 4030449
Preview
| Coordinates | 4030449.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H17 N O4 S |
|---|---|
| Calculated formula | C19 H17 N O4 S |
| SMILES | N(=O)(=O)c1ccc(SC(=C\C(=O)OCC)\C=C\c2ccccc2)cc1 |
| Title of publication | Dehydrative Thiolation of Allenols: Indium vs Gold Catalysis. |
| Authors of publication | Webster, S.; Young, P. C.; Barker, G.; Rosair, G. M.; Lee, A.-L. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 80 |
| Journal issue | 3 |
| Pages of publication | 1703 - 1718 |
| a | 9.6997 ± 0.0007 Å |
| b | 9.9793 ± 0.0006 Å |
| c | 10.2055 ± 0.0007 Å |
| α | 66.838 ± 0.004° |
| β | 73.565 ± 0.004° |
| γ | 80.221 ± 0.004° |
| Cell volume | 869.2 ± 0.11 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0734 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1039 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
4030449.cif |
| 178483 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/04. |
4030449.cif |
| 132930 | 2015-03-04 | cif/ Updating files of 4030449 Original log message: Adding full bibliography for 4030449.cif. |
4030449.cif |
| 129897 | 2015-01-17 | cif/ Adding structures of 4030449 via cif-deposit CGI script. |
4030449.cif |
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Users of the data should acknowledge the original authors of the
structural data.