Information card for entry 4131385

Structure parameters

• Common name: 71462-055
• Chemical name: gene768
• Formula: C22 H20 O3 S
• Calculated formula: C22 H20 O3 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)OC(=C(C)\c1ccccc1)\c1ccccc1
• 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: 6.1836 ± 0.0003 Å
• b: 7.6778 ± 0.0004 Å
• c: 19.3378 ± 0.0009 Å
• α: 90°
• β: 90.454 ± 0.001°
• γ: 90°
• Cell volume: 918.06 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No