Information card for entry 4101736

Structure parameters

• Formula: C18 H17 I O3
• Calculated formula: C18 H17 I O3
• SMILES: c1(cc(c(cc1[C@@]1(C(=O)c2ccccc2CC1)C)OC)O)I
• Title of publication: Enantioselective alpha-arylation of ketones with aryl triflates catalyzed by difluorphos complexes of palladium and nickel.
• Authors of publication: Liao, Xuebin; Weng, Zhiqiang; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Journal issue: 1
• Pages of publication: 195 - 200
• a: 9.698 ± 0.007 Å
• b: 7.153 ± 0.005 Å
• c: 11.571 ± 0.007 Å
• α: 90°
• β: 92.098 ± 0.011°
• γ: 90°
• Cell volume: 802.1 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1406
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No