Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7246955
Preview
| Coordinates | 7246955.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H18 F N O |
|---|---|
| Calculated formula | C24 H18 F N O |
| SMILES | c1(ccc(cc1)CCc1cc2c(cc1)ncc1c2oc2c1cc(cc2)C)F |
| Title of publication | A phosphine free, inorganic base free, one-pot tandem Mizoroki–Heck olefination/direct arylation/hydrogenation sequence, to give multicyclic alkylated heteroarenes |
| Authors of publication | Kehoe, Roberta A.; Light, Mark E.; Jones, David J.; McGlacken, Gerard P. |
| Journal of publication | Green Chemistry |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 14 |
| Pages of publication | 5654 - 5660 |
| a | 5.6809 ± 0.0002 Å |
| b | 13.8095 ± 0.0005 Å |
| c | 21.8999 ± 0.0009 Å |
| α | 90° |
| β | 91.229 ± 0.003° |
| γ | 90° |
| Cell volume | 1717.66 ± 0.11 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1488 |
| Residual factor for significantly intense reflections | 0.1448 |
| Weighted residual factors for significantly intense reflections | 0.4312 |
| Weighted residual factors for all reflections included in the refinement | 0.4329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.091 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 286149 (current) | 2023-09-05 | cif/ Updating files of 7246950, 7246951, 7246952, 7246953, 7246954, 7246955, 7246956, 7246957, 7246958 Original log message: Adding full bibliography for 7246950--7246958.cif. |
7246955.cif |
| 284723 | 2023-06-30 | cif/ Adding structures of 7246950, 7246951, 7246952, 7246953, 7246954, 7246955, 7246956, 7246957, 7246958 via cif-deposit CGI script. |
7246955.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.