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Information card for entry 7158659
Preview
Coordinates | 7158659.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H19 F N4 O3 |
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Calculated formula | C17 H19 F N4 O3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7158659.html
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Users of the data should acknowledge the original authors of the
structural data.