Information card for entry 4131380

Structure parameters

• Common name: 71452-122A
• Chemical name: gene891
• Formula: C22 H19 F
• Calculated formula: C22 H19 F
• SMILES: C(=C(\CC)c1ccccc1)(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: 12.2957 ± 0.0005 Å
• b: 8.703 ± 0.0004 Å
• c: 15.5509 ± 0.0006 Å
• α: 90°
• β: 92.233 ± 0.002°
• γ: 90°
• Cell volume: 1662.83 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No