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Information card for entry 7158655
Preview
| Coordinates | 7158655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H19 N3 O3 S |
|---|---|
| Calculated formula | C16 H19 N3 O3 S |
| 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 | 7.2068 ± 0.0002 Å |
| b | 15.1888 ± 0.0003 Å |
| c | 15.2406 ± 0.0002 Å |
| α | 74.263 ± 0.002° |
| β | 85.817 ± 0.002° |
| γ | 76.699 ± 0.002° |
| Cell volume | 1562.57 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0377 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.1028 |
| Weighted residual factors for all reflections included in the refinement | 0.1054 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.123 |
| 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 | Yes |
| 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. |
7158655.cif |
| 274732 | 2022-04-28 | cif/ Adding structures of 7158654, 7158655, 7158656, 7158657, 7158658, 7158659 via cif-deposit CGI script. |
7158655.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.