Information card for entry 1558719

Structure parameters

• 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 ų
• 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