Information card for entry 4129479

Structure parameters

• Common name: JES7-001-01
• Formula: C22 H26 F N O S
• Calculated formula: C22 H26 F N O S
• SMILES: S=C(N1[C@@H](c2ccc(F)cc2)CC[C@@H]1c1cc(OC)ccc1)C(C)(C)C.S=C(N1[C@H](c2ccc(F)cc2)CC[C@H]1c1cc(OC)ccc1)C(C)(C)C
• Title of publication: α-Arylation of Saturated Azacycles and N-Methylamines via Palladium(II)-Catalyzed C(sp(3))-H Coupling.
• Authors of publication: Spangler, Jillian E.; Kobayashi, Yoshihisa; Verma, Pritha; Wang, Dong-Hui; Yu, Jin-Quan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 37
• Pages of publication: 11876 - 11879
• a: 10.0831 ± 0.0003 Å
• b: 15.9696 ± 0.0006 Å
• c: 12.6575 ± 0.0004 Å
• α: 90°
• β: 107.508 ± 0.002°
• γ: 90°
• Cell volume: 1943.73 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No