Information card for entry 4108282

Structure parameters

• Formula: C30 H40 O7 Ru S2
• Calculated formula: C30 H40 O7 Ru S2
• SMILES: [Ru]123456(OS(=O)(=O)c7ccc(cc7)C)(OS(=O)(=O)c7ccc(cc7)C)([CH2]=[CH]1C2)[c]1(C)[c]3([c]4(C)[c]5([c]61C)C)C.O=C(C)C
• Title of publication: Fast and Highly Regioselective Allylation of Indole and Pyrrole Compounds by Allyl Alcohols Using Ru-Sulfonate Catalysts
• Authors of publication: Alexey B. Zaitsev; Stefan Gruber; Pascal A. Plüss; Paul S. Pregosin; Luis F. Veiros; Michael Wörle
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 11604 - 11605
• a: 8.135 ± 0.001 Å
• b: 12.229 ± 0.002 Å
• c: 16.238 ± 0.002 Å
• α: 90°
• β: 98.11 ± 0.001°
• γ: 90°
• Cell volume: 1599.2 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0971
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No