Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518536
Preview
| Coordinates | 1518536.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H11 F6 N O3 |
|---|---|
| Calculated formula | C18 H11 F6 N O3 |
| SMILES | C1(=O)c2cccc(c2C(CC(=O)OCC)N1c1c(c(c(c(c1F)F)F)F)F)F |
| Title of publication | Rh(iii)-catalyzed C–H olefination of N-pentafluoroaryl benzamides using air as the sole oxidant |
| Authors of publication | Lu, Yi; Wang, Huai-Wei; Spangler, Jillian E.; Chen, Kai; Cui, Pei-Pei; Zhao, Yue; Sun, Wei-Yin; Yu, Jin-Quan |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 1923 |
| a | 32.403 ± 0.008 Å |
| b | 6.8959 ± 0.0017 Å |
| c | 15.25 ± 0.004 Å |
| α | 90° |
| β | 97.03 ± 0.004° |
| γ | 90° |
| Cell volume | 3382 ± 1.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0717 |
| Residual factor for significantly intense reflections | 0.0568 |
| Weighted residual factors for significantly intense reflections | 0.152 |
| Weighted residual factors for all reflections included in the refinement | 0.1668 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518536.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518536.cif |
| 133110 | 2015-03-06 | cif/ Updating files of 1518536 Original log message: Adding full bibliography for 1518536.cif. |
1518536.cif |
| 129471 | 2015-01-09 | cif/ Adding structures of 1518536 via cif-deposit CGI script. |
1518536.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.