Information card for entry 7158656

Structure parameters

• Formula: C17 H21 N3 O4
• Calculated formula: C17 H21 N3 O4
• SMILES: o1c(ccc1c1cc(N(=O)=O)c(NCCN2CCOCC2)cc1)C
• 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: 7.1082 ± 0.0001 Å
• b: 14.5273 ± 0.0002 Å
• c: 31.578 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3260.84 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No