Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1549854
Preview
| Coordinates | 1549854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H13 F3 N2 O4 |
|---|---|
| Calculated formula | C18 H13 F3 N2 O4 |
| SMILES | FC(F)(F)c1cccc(C(c2ccc(N(=O)=O)c(c2)C#N)C(=O)OCC)c1 |
| Title of publication | Transition metal-free direct dehydrogenative arylation of activated C(sp<sup>3</sup>)-H bonds: synthetic ambit and DFT reactivity predictions. |
| Authors of publication | Lovato, Kaitlyn; Guo, Lirong; Xu, Qing-Long; Liu, Fengting; Yousufuddin, Muhammed; Ess, Daniel H.; Kürti, László; Gao, Hongyin |
| Journal of publication | Chemical science |
| Year of publication | 2018 |
| Journal volume | 9 |
| Journal issue | 41 |
| Pages of publication | 7992 - 7999 |
| a | 18.29 ± 0.002 Å |
| b | 10.7507 ± 0.0014 Å |
| c | 9.233 ± 0.0012 Å |
| α | 90° |
| β | 98.659 ± 0.002° |
| γ | 90° |
| Cell volume | 1794.8 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1075 |
| Residual factor for significantly intense reflections | 0.0696 |
| Weighted residual factors for significantly intense reflections | 0.2152 |
| Weighted residual factors for all reflections included in the refinement | 0.2452 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1549854.cif |
| 228667 | 2019-11-17 | cif/ Updating files of 1549853, 1549854 Original log message: Adding full bibliography for 1549853--1549854.cif. |
1549854.cif |
| 210185 | 2018-08-28 | cif/ Adding structures of 1549853, 1549854 via cif-deposit CGI script. |
1549854.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.