Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4123316
Preview
| Coordinates | 4123316.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C26 H20 F3 N O |
|---|---|
| Calculated formula | C26 H20 F3 N O |
| SMILES | C1(=O)C(c2c(c3c(c4c(c(ccc4)C)n13)c1ccccc1)cccc2)(C)CC(F)(F)F |
| Title of publication | Cyclization Cascades via N-Amidyl Radicals toward Highly Functionalized Heterocyclic Scaffolds. |
| Authors of publication | Fuentes, Noelia; Kong, Wangqing; Fernández-Sánchez, Luis; Merino, Estíbaliz; Nevado, Cristina |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 2 |
| Pages of publication | 964 - 973 |
| a | 15.87898 ± 0.00018 Å |
| b | 10.13462 ± 0.00011 Å |
| c | 25.6111 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4121.53 ± 0.08 Å3 |
| Cell temperature | 160 ± 1 K |
| Ambient diffraction temperature | 160 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0507 |
| Residual factor for significantly intense reflections | 0.0488 |
| Weighted residual factors for significantly intense reflections | 0.12 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| 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 |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123316.cif |
| 179035 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/33. |
4123316.cif |
| 130651 | 2015-02-04 | cif/ Updating files of 4123315, 4123316, 4123317, 4123318, 4123319 Original log message: Adding full bibliography for 4123315--4123319.cif. |
4123316.cif |
| 129891 | 2015-01-17 | cif/ Adding structures of 4123316 via cif-deposit CGI script. |
4123316.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.