Information card for entry 1508804

Structure parameters

• Formula: C53 H47 Cl4 Ir N2 O9 P2
• Calculated formula: C48 H37 Cl2 Ir N2 O8 P2
• SMILES: [Ir]1234([CH2]=[CH]1C2)(c1c(cc(c(c1)N(=O)=O)N(=O)=O)C(=O)O3)[P](c1c(c(c(cc1)Cl)OC)c1c(ccc(c1OC)Cl)[P]4(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 14.5855 ± 0.0012 Å
• b: 10.4295 ± 0.0008 Å
• c: 16.8508 ± 0.0015 Å
• α: 90°
• β: 101.441 ± 0.002°
• γ: 90°
• Cell volume: 2512.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No