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Information card for entry 7158657
Preview
Coordinates | 7158657.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H19 Cl N4 O3 |
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Calculated formula | C17 H19 Cl 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 | 31.8053 ± 0.0005 Å |
b | 14.6164 ± 0.0003 Å |
c | 7.2574 ± 0.0001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3373.81 ± 0.1 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 56 |
Hermann-Mauguin space group symbol | P c c n |
Hall space group symbol | -P 2ab 2ac |
Residual factor for all reflections | 0.0419 |
Residual factor for significantly intense reflections | 0.034 |
Weighted residual factors for significantly intense reflections | 0.086 |
Weighted residual factors for all reflections included in the refinement | 0.0895 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
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/7158657.html
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Users of the data should acknowledge the original authors of the
structural data.