Information card for entry 1508805

Structure parameters

• Formula: C48 H32 Cl4 Ir N2 O6 P2
• Calculated formula: C48 H35 Ir N2 O10 P2
• SMILES: c1(ccccc1)[P]1(c2ccccc2)c2c(c3c(cc2)OCO3)c2c(ccc3c2OCO3)[P](c2ccccc2)(c2ccccc2)[Ir]2341(c1c(cc(c(c1)N(=O)=O)N(=O)=O)C(=O)O4)C[CH]2=[CH2]3
• Title of publication: Iridium-Catalyzed Allylation of Chiral β-Stereogenic Alcohols: Bypassing Discrete Formation of Epimerizable Aldehydes.
• Authors of publication: Schmitt, Daniel C.; Dechert-Schmitt, Anne-Marie R; Krische, Michael J.
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 24
• Pages of publication: 6302 - 6305
• a: 11.849 ± 0.002 Å
• b: 17.116 ± 0.003 Å
• c: 22.974 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4659.3 ± 1.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0261
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No