Information card for entry 4035208

Structure parameters

• Common name: G03045783.1-1 EtOH/H2O 68863-100
• Chemical name: gene382
• Formula: C30 H30 Cl F O5 S
• Calculated formula: C30 H30 Cl F O5 S
• SMILES: C(=C(CC)\c1c(cc(cc1)F)Cl)(\c1ccc(cc1)/C=C/C(=O)OC(C)(C)C)OS(=O)(=O)c1ccc(cc1)C
• Title of publication: Synthesis of Selective Estrogen Receptor Degrader GDC-0810 via Stereocontrolled Assembly of a Tetrasubstituted All-Carbon Olefin.
• Authors of publication: Savage, Scott; McClory, Andrew; Zhang, Haiming; Cravillion, Theresa; Lim, Ngiap-Kie; Masui, Colin; Robinson, Sarah J.; Han, Chong; Ochs, Christoph; Rege, Pankaj D.; Gosselin, Francis
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 19
• Pages of publication: 11571 - 11576
• a: 8.0486 ± 0.0005 Å
• b: 32.6885 ± 0.0018 Å
• c: 10.843 ± 0.0006 Å
• α: 90°
• β: 96.084 ± 0.001°
• γ: 90°
• Cell volume: 2836.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0753
• Weighted residual factors for all reflections included in the refinement: 0.0788
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No