Information card for entry 1508806

Structure parameters

• Formula: C51 H42 Cl4 Ir N O9 P2
• Calculated formula: C51 H42 Cl4 Ir N O9 P2
• SMILES: [Ir]1234([P](c5ccccc5)(c5ccccc5)c5ccc6OCOc6c5c5c([P]1(c1ccccc1)c1ccccc1)ccc1OCOc51)(OC(=O)c1c2cc(OC)c(N(=O)=O)c1)[CH2]=[CH]3C4.ClCCl.ClCCl
• 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: 12.0018 ± 0.0009 Å
• b: 17.5679 ± 0.0013 Å
• c: 21.824 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4601.5 ± 0.6 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: 0.0278
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.347
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No