Information card for entry 7244894

Structure parameters

• Formula: C10 H20 F3 N O2 S
• Calculated formula: C10 H20 F3 N O2 S
• SMILES: S(=O)(N[C@@H](CCC=C)C(F)(F)F)C(C)(C)C.O
• Title of publication: Identification of ligand linkage vectors for the development of p300/CBP degraders
• Authors of publication: Brownsey, Duncan K.; Rowley, Ben C.; Gorobets, Evgueni; Mihara, Koichiro; Maity, Ranjan; Papatzimas, James W.; Gelfand, Benjamin S.; Hollenberg, Morley D.; Bahlis, Nizar J.; Derksen, Darren J.
• Journal of publication: RSC Medicinal Chemistry
• Year of publication: 2022
• a: 6.028 ± 0.0005 Å
• b: 12.5634 ± 0.0008 Å
• c: 18.7272 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1418.25 ± 0.19 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.0514
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No