Information card for entry 4131369

Structure parameters

• Common name: 71462-052
• Chemical name: gene754
• Formula: C23 H21 Cl O3 S
• Calculated formula: C23 H21 Cl O3 S
• SMILES: c1(ccc(cc1)C)S(=O)(=O)O/C(=C(\CC)c1ccc(cc1)Cl)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: 7.8225 ± 0.0008 Å
• b: 6.0641 ± 0.0007 Å
• c: 20.897 ± 0.002 Å
• α: 90°
• β: 93.48 ± 0.004°
• γ: 90°
• Cell volume: 989.45 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No