Information card for entry 1503375

Structure parameters

• Common name: AG03-p34
• Chemical name: toste16
• Formula: C69 H48 Au Cl3 N O2 P
• Calculated formula: C69 H48 Au Cl3 N O2 P
• SMILES: [C@@H](c1ccccc1)(C)N([C@H](c1ccccc1)C)[P]1(Oc2c(cc3ccccc3c2c2c3ccccc3cc(c2O1)c1ccc2ccc3cccc4ccc1c2c34)c1ccc2ccc3cccc4ccc1c2c34)[Au]Cl.C(Cl)Cl
• Title of publication: Gold(I)-catalyzed enantioselective [4 + 2]-cycloaddition of allene-dienes.
• Authors of publication: González, Ana Z; Toste, F. Dean
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 200 - 203
• a: 13.018 ± 0.0004 Å
• b: 17.4743 ± 0.0007 Å
• c: 25.6126 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5826.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0525
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No