Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546468
Preview
| Coordinates | 1546468.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H18 O4 S |
|---|---|
| Calculated formula | C21 H18 O4 S |
| SMILES | S(c1oc(c(c1C(=O)c1ccccc1)C(=O)OCC)c1ccccc1)C |
| Title of publication | Iron-Catalyzed Oxidative C-H Functionalization of Internal Olefins for the Synthesis of Tetrasubstituted Furans. |
| Authors of publication | Lou, Jiang; Wang, Quannan; Wu, Kaikai; Wu, Ping; Yu, Zhengkun |
| Journal of publication | Organic letters |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 12 |
| Pages of publication | 3287 - 3290 |
| a | 7.623 ± 0.0006 Å |
| b | 10.7719 ± 0.0007 Å |
| c | 11.87 ± 0.0009 Å |
| α | 97.78 ± 0.006° |
| β | 97.592 ± 0.006° |
| γ | 100.123 ± 0.006° |
| Cell volume | 938.47 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0683 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 198408 (current) | 2017-07-05 | cif/ Adding structures of 1546468 via cif-deposit CGI script. |
1546468.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.