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Information card for entry 1557064
Preview
| Coordinates | 1557064.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H21 N S Se Si |
|---|---|
| Calculated formula | C16 H21 N S Se Si |
| SMILES | [Se]1/C(=C(\[Si](C)(C)C(C)(C)C)C#N)Sc2c(C1)cccc2 |
| Title of publication | From 1,2-difunctionalisation to cyanide-transfer cascades ‒ Pd-catalysed cyanosulfenylation of internal (oligo)alkynes |
| Authors of publication | Bürger, Marcel; Loch, Maximilian N.; Jones, Peter G.; Werz, Daniel B. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| Journal volume | 11 |
| Journal issue | 7 |
| Pages of publication | 1912 - 1917 |
| a | 10.6588 ± 0.0004 Å |
| b | 8.0663 ± 0.0003 Å |
| c | 20.1272 ± 0.0008 Å |
| α | 90° |
| β | 95.886 ± 0.003° |
| γ | 90° |
| Cell volume | 1721.35 ± 0.11 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 | 0.0404 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0689 |
| Weighted residual factors for all reflections included in the refinement | 0.0718 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 257365 (current) | 2020-10-06 | cif/ Updating files of 1557060, 1557061, 1557062, 1557063, 1557064, 1557065, 1557066, 1557067, 1557068, 1557069 Original log message: Adding full bibliography for 1557060--1557069.cif. |
1557064.cif |
| 248896 | 2020-03-05 | cif/ Updating files of 1557060, 1557061, 1557062, 1557063, 1557064, 1557065, 1557066, 1557067, 1557068, 1557069 Original log message: Adding full bibliography for 1557060--1557069.cif. |
1557064.cif |
| 246938 | 2020-01-17 | cif/ Adding structures of 1557063, 1557064, 1557065, 1557066, 1557067, 1557068, 1557069 via cif-deposit CGI script. |
1557064.cif |
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Users of the data should acknowledge the original authors of the
structural data.