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Information card for entry 1558719
Preview
| Coordinates | 1558719.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 F6 N2 O3 |
|---|---|
| Calculated formula | C19 H16 F6 N2 O3 |
| SMILES | FC(F)(F)c1cc(C(=O)N(C(C)C)c2ccc(cc2)C(=O)NO)cc(c1)C(F)(F)F |
| Title of publication | Characterization of Conformationally Constrained Benzanilide Scaffolds for Potent and Selective HDAC8 Targeting. |
| Authors of publication | Hassan, Muhammad Murtaza; Israelian, Johan; Nawar, Nabanita; Ganda, Giovanni; Manaswiyoungkul, Pimyupa; Raouf, Yasir; Armstrong, David; Sedighi, Abootaleb; Olaoye, Olasunkanmi O.; Erdogan, Fettah; Cabral, Aaron D.; Angeles, Fabrizio; Altintas, Rabia; de Araujo, Elvin D.; Gunning, Patrick Thomas |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2020 |
| a | 9.449 ± 0.001 Å |
| b | 19.372 ± 0.0018 Å |
| c | 21.3178 ± 0.0019 Å |
| α | 90° |
| β | 97.644 ± 0.007° |
| γ | 90° |
| Cell volume | 3867.5 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.2092 |
| Residual factor for significantly intense reflections | 0.1136 |
| Weighted residual factors for significantly intense reflections | 0.267 |
| Weighted residual factors for all reflections included in the refinement | 0.3501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1558719.cif |
| 254706 | 2020-08-01 | cif/ Adding structures of 1558719 via cif-deposit CGI script. |
1558719.cif |
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Users of the data should acknowledge the original authors of the
structural data.