Information card for entry 4128809

Structure parameters

• Formula: C58 H55 Ir N2 O7 P2
• Calculated formula: C58 H55 Ir N2 O7 P2
• SMILES: [Ir]1234([P](c5ccccc5)(c5ccccc5)c5c(c6CCCCc6cc5)c5c([P]1(c1ccccc1)c1ccccc1)ccc1CCCCc51)(OC(=O)c1c2cc(N(=O)=O)c(N(=O)=O)c1)C[CH]3=[CH2]4.O1CCCC1
• Title of publication: Direct Conversion of Primary Alcohols to 1,2-Amino Alcohols: Enantioselective Iridium-Catalyzed Carbonyl Reductive Coupling of Phthalimido-Allene via Hydrogen Auto-Transfer.
• Authors of publication: Spielmann, Kim; Xiang, Ming; Schwartz, Leyah A.; Krische, Michael J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 36
• Pages of publication: 14136 - 14141
• a: 14.339 ± 0.002 Å
• b: 17.764 ± 0.002 Å
• c: 18.92 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4819.3 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0489
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No