Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7158659
Preview
| Coordinates | 7158659.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H19 F N4 O3 |
|---|---|
| Calculated formula | C17 H19 F N4 O3 |
| SMILES | Fc1ncc(c2cc(N(=O)=O)c(NCCN3CCOCC3)cc2)cc1 |
| Title of publication | Scale-up and optimization of the synthesis of dual CBP/BRD4 inhibitor ISOX-DUAL. |
| Authors of publication | Edmonds, Anthony K.; Oakes, Catherine S.; Hassell-Hart, Storm; Bruyère, Didier; Tizzard, Graham J.; Coles, Simon J.; Felix, Robert; Maple, Hannah J.; Marsh, Graham P.; Spencer, John |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2022 |
| Journal volume | 20 |
| Journal issue | 19 |
| Pages of publication | 4021 - 4029 |
| a | 14.5932 ± 0.0001 Å |
| b | 7.2583 ± 0.0001 Å |
| c | 31.5918 ± 0.0004 Å |
| α | 90° |
| β | 102.749 ± 0.001° |
| γ | 90° |
| Cell volume | 3263.76 ± 0.07 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 | 0.046 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.117 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Diffraction radiation X-ray symbol | K-L~3~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275823 (current) | 2022-06-06 | cif/ Updating files of 7158654, 7158655, 7158656, 7158657, 7158658, 7158659 Original log message: Adding full bibliography for 7158654--7158659.cif. |
7158659.cif |
| 274732 | 2022-04-28 | cif/ Adding structures of 7158654, 7158655, 7158656, 7158657, 7158658, 7158659 via cif-deposit CGI script. |
7158659.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.