Information card for entry 4131373

Structure parameters

• Common name: 71462-49
• Chemical name: gene779
• Formula: C23 H21 Cl O3 S
• Calculated formula: C23 H21 Cl O3 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)OC(=C(CC)\c1ccccc1)\c1ccc(cc1)Cl
• 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: 11.0293 ± 0.0006 Å
• b: 10.1869 ± 0.0006 Å
• c: 18.0805 ± 0.001 Å
• α: 90°
• β: 95.853 ± 0.001°
• γ: 90°
• Cell volume: 2020.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No