Information card for entry 4131364

Structure parameters

• Common name: 71462-43
• Chemical name: gene775
• Formula: C23 H21 F O3 S
• Calculated formula: C23 H21 F O3 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)OC(=C(CC)\c1ccccc1)\c1ccc(cc1)F
• Title of publication: Highly Stereoselective Synthesis of Tetrasubstituted Acyclic All-Carbon Olefins via Enol Tosylation and Suzuki-Miyaura Coupling.
• Authors of publication: Li, Beryl X.; Le, Diane N.; Mack, Kyle A.; McClory, Andrew; Lim, Ngiap-Kie; Cravillion, Theresa; Savage, Scott; Han, Chong; Collum, David B.; Zhang, Haiming; Gosselin, Francis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 31
• Pages of publication: 10777 - 10783
• a: 6.138 ± 0.0003 Å
• b: 8.0372 ± 0.0004 Å
• c: 40.2939 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1987.79 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0321
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No