Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1557060
Preview
Coordinates | 1557060.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C18 H19 N S Si |
---|---|
Calculated formula | C18 H19 N S Si |
SMILES | S(c1ccccc1)/C(=C([Si](C)(C)C)\C#N)c1ccccc1 |
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 | 8.52831 ± 0.00011 Å |
b | 10.39109 ± 0.00014 Å |
c | 11.21545 ± 0.00016 Å |
α | 117.584 ± 0.0014° |
β | 92.3119 ± 0.0011° |
γ | 95.1854 ± 0.0011° |
Cell volume | 873.5 ± 0.02 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 | 0.0379 |
Residual factor for significantly intense reflections | 0.0335 |
Weighted residual factors for significantly intense reflections | 0.095 |
Weighted residual factors for all reflections included in the refinement | 0.0982 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
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. |
1557060.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. |
1557060.cif |
246937 | 2020-01-17 | cif/ Adding structures of 1557060, 1557061, 1557062 via cif-deposit CGI script. |
1557060.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.