Information card for entry 4035097

Structure parameters

• Formula: C22 H20 O2
• Calculated formula: C22 H20 O2
• SMILES: [C@H](CC(=O)c1ccccc1)(c1ccccc1)c1ccc(cc1)OC
• Title of publication: Electronic and Steric Tuning of an Atropisomeric Disulfoxide Ligand Motif and Its Use in the Rh(I)-Catalyzed Addition Reactions of Boronic Acids to a Wide Range of Acceptors.
• Authors of publication: Zhao, Guang-Zhen; Foster, Daven; Sipos, Gellért; Gao, Pengchao; Skelton, Brian W.; Sobolev, Alexandre N.; Dorta, Reto
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 9741 - 9755
• a: 5.777 ± 0.0001 Å
• b: 16.7111 ± 0.0004 Å
• c: 17.372 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1677.09 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0522
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No