Information card for entry 4025281

Structure parameters

• Formula: C48 H40 Cl4 Ir N O4 P2
• Calculated formula: C47 H38 Cl2 Ir N O4 P2
• SMILES: [Ir]1234([P](c5c(cccc5)c5ccccc5[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=O)c1c2ccc(N(=O)=O)c1)[CH2]=[CH]3C4.ClCCl
• Title of publication: Enantioselective Carbonyl Allylation, Crotylation, and tert-Prenylation of Furan Methanols and Furfurals via Iridium-Catalyzed Transfer Hydrogenation
• Authors of publication: Benjamin Bechem; Ryan L. Patman; A. Stephen K. Hashmi; Michael J. Krische
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 1795 - 1798
• a: 12.7104 ± 0.0015 Å
• b: 13.594 ± 0.002 Å
• c: 13.826 ± 0.002 Å
• α: 95.815 ± 0.002°
• β: 110.995 ± 0.003°
• γ: 97.873 ± 0.003°
• Cell volume: 2179.9 ± 0.5 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0321
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No