Information card for entry 7158655

Structure parameters

• Formula: C16 H19 N3 O3 S
• Calculated formula: C16 H19 N3 O3 S
• 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: 7.2068 ± 0.0002 Å
• b: 15.1888 ± 0.0003 Å
• c: 15.2406 ± 0.0002 Å
• α: 74.263 ± 0.002°
• β: 85.817 ± 0.002°
• γ: 76.699 ± 0.002°
• Cell volume: 1562.57 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1028
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• 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: Yes
• Has Fobs: No