Information card for entry 7158657

Structure parameters

• Formula: C17 H19 Cl N4 O3
• Calculated formula: C17 H19 Cl N4 O3
• SMILES: Clc1ncc(c2cc(N(=O)=O)c(NCCN3CCOCC3)cc2)cc1
• 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: 31.8053 ± 0.0005 Å
• b: 14.6164 ± 0.0003 Å
• c: 7.2574 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3373.81 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0419
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No