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Information card for entry 1558720
Preview
Coordinates | 1558720.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H26 N2 O3 |
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Calculated formula | C22 H26 N2 O3 |
SMILES | O=C(NO)c1ccc(N(CC2CC2)C(=O)c2cc(ccc2)C(C)(C)C)cc1 |
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 | 21.4182 ± 0.0005 Å |
b | 22.3478 ± 0.0005 Å |
c | 9.3093 ± 0.0002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4455.89 ± 0.17 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0686 |
Residual factor for significantly intense reflections | 0.0576 |
Weighted residual factors for significantly intense reflections | 0.1313 |
Weighted residual factors for all reflections included in the refinement | 0.1379 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1558720.html
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Users of the data should acknowledge the original authors of the
structural data.