Information card for entry 1558720

Structure parameters

• Formula: C22 H26 N2 O3
• 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 ų
• 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