Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1558332
Preview
Coordinates | 1558332.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H16 N2 O S2 |
---|---|
Calculated formula | C20 H16 N2 O S2 |
SMILES | s1c(c(nc1c1sc(c(n1=O)C)c1ccccc1)C)c1ccccc1 |
Title of publication | Transition-Metal-Free ipso-Arylative Condensation |
Authors of publication | Sinclair, Geoffrey S.; Kukor, Andrew J.; Imperial, Kevin Karl G.; Schipper, Derek J. |
Journal of publication | Macromolecules |
Year of publication | 2020 |
a | 9.7982 ± 0.0002 Å |
b | 9.859 ± 0.0002 Å |
c | 11.1142 ± 0.0003 Å |
α | 115.511 ± 0.001° |
β | 101.209 ± 0.0016° |
γ | 106.861 ± 0.0011° |
Cell volume | 861.61 ± 0.04 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0951 |
Residual factor for significantly intense reflections | 0.0588 |
Weighted residual factors for significantly intense reflections | 0.1267 |
Weighted residual factors for all reflections included in the refinement | 0.1349 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.354 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
253220 (current) | 2020-06-18 | cif/ Adding structures of 1558332 via cif-deposit CGI script. |
1558332.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.