Information card for entry 7158658

Structure parameters

• Formula: C26 H31 N3 O4
• Calculated formula: C26 H31 N3 O4
• 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: 13.0873 ± 0.0002 Å
• b: 12.461 ± 0.0002 Å
• c: 14.1989 ± 0.0002 Å
• α: 90°
• β: 95.111 ± 0.002°
• γ: 90°
• Cell volume: 2306.36 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.139
• 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
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No