Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1555651
Preview
Coordinates | 1555651.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H20 F N O4 S |
---|---|
Calculated formula | C17 H20 F N O4 S |
SMILES | C1(=C(C(=O)N(CC(=O)OCC)C1(C)O)SCC)c1ccc(cc1)F |
Title of publication | Pd-Catalyzed C-S Activation/Isocyanide Insertion/Hydrogenation Enables a Selective Aerobic Oxidation/Cyclization. |
Authors of publication | Chang, Jian; Liu, Bangyu; Yang, Yang; Wang, Mang |
Journal of publication | Organic letters |
Year of publication | 2016 |
Journal volume | 18 |
Journal issue | 16 |
Pages of publication | 3984 - 3987 |
a | 8.5007 ± 0.0009 Å |
b | 10.25 ± 0.0012 Å |
c | 11.2985 ± 0.0015 Å |
α | 75.804 ± 0.01° |
β | 70.345 ± 0.011° |
γ | 81.631 ± 0.009° |
Cell volume | 896.6 ± 0.2 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0749 |
Residual factor for significantly intense reflections | 0.0532 |
Weighted residual factors for significantly intense reflections | 0.1305 |
Weighted residual factors for all reflections included in the refinement | 0.1505 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1555651.html
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.