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Information card for entry 1557063
Preview
Coordinates | 1557063.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C11 H9 N O S |
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Calculated formula | C11 H9 N O S |
SMILES | c12c(cccc1)SC(=C(C#N)\C)\CO2 |
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 | 10.9143 ± 0.0002 Å |
b | 7.26579 ± 0.00018 Å |
c | 12.4737 ± 0.0002 Å |
α | 90° |
β | 104.425 ± 0.002° |
γ | 90° |
Cell volume | 957.99 ± 0.03 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0352 |
Residual factor for significantly intense reflections | 0.0307 |
Weighted residual factors for significantly intense reflections | 0.0809 |
Weighted residual factors for all reflections included in the refinement | 0.0847 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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. |
1557063.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. |
1557063.cif |
246938 | 2020-01-17 | cif/ Adding structures of 1557063, 1557064, 1557065, 1557066, 1557067, 1557068, 1557069 via cif-deposit CGI script. |
1557063.cif |
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Users of the data should acknowledge the original authors of the
structural data.