Information card for entry 4032631

Structure parameters

• Formula: C18 H26 Cu F6 N2 O8 S2
• Calculated formula: C18 H26 Cu F6 N2 O8 S2
• SMILES: [Cu]1([n]2ccccc2C[N]1=C1C[C@@H]2C(C)(C)[C@]1(CC2)C)([OH2])[OH2].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[Cu]1([n]2ccccc2C[N]1=C1C[C@H]2C(C)(C)[C@@]1(CC2)C)([OH2])[OH2].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Decoding the Mechanism of Intramolecular Cu-Directed Hydroxylation of sp(3) C-H Bonds.
• Authors of publication: Trammell, Rachel; See, Yi Yang; Herrmann, Aaron T.; Xie, Nan; Díaz, Daniel E; Siegler, Maxime A.; Baran, Phil S.; Garcia-Bosch, Isaac
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 15
• Pages of publication: 7887 - 7904
• a: 7.7369 ± 0.0004 Å
• b: 12.5096 ± 0.0006 Å
• c: 13.5497 ± 0.0005 Å
• α: 100.056 ± 0.003°
• β: 95.648 ± 0.004°
• γ: 100.226 ± 0.004°
• Cell volume: 1259.37 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No