Information card for entry 7112850

Structure parameters

• Formula: C66 H73 Cu F N3 O3
• Calculated formula: C66 H73 Cu F N3 O3
• SMILES: C1(=[Cu]OC2(C(=O)N(c3c2cc(cc3)F)C(c2ccccc2)(c2ccccc2)c2ccccc2)c2ccc(cc2)OC)N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.CCCCC
• Title of publication: Copper-catalyzed asymmetric addition of arylboronates to isatins: a catalytic cycle involving alkoxocopper intermediates
• Authors of publication: Shintani, Ryo; Takatsu, Keishi; Hayashi, Tamio
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 36
• Pages of publication: 6822 - 6824
• a: 13.033 ± 0.002 Å
• b: 10.328 ± 0.0018 Å
• c: 42.357 ± 0.007 Å
• α: 90°
• β: 90.232 ± 0.003°
• γ: 90°
• Cell volume: 5701.4 ± 1.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0771
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.166
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No