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Information card for entry 7158654
Preview
| Coordinates | 7158654.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H21 N5 O3 |
|---|---|
| Calculated formula | C16 H21 N5 O3 |
| SMILES | O=N(=O)c1c(NCCN2CCOCC2)ccc(c1)c1cnn(c1)C |
| 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 | 19.378 ± 0.002 Å |
| b | 4.9594 ± 0.0002 Å |
| c | 18.3832 ± 0.0015 Å |
| α | 90° |
| β | 116.058 ± 0.012° |
| γ | 90° |
| Cell volume | 1587.1 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0878 |
| Residual factor for significantly intense reflections | 0.0542 |
| Weighted residual factors for significantly intense reflections | 0.1249 |
| Weighted residual factors for all reflections included in the refinement | 0.1447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
7158654.cif |
| 274732 | 2022-04-28 | cif/ Adding structures of 7158654, 7158655, 7158656, 7158657, 7158658, 7158659 via cif-deposit CGI script. |
7158654.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.