Information card for entry 1540583

Structure parameters

• Chemical name: Cp*Rhodium(III) Enolate of 1-phenyl-3-(2-(pyridin-2-yl)phenyl)propan-1-one
• Formula: C54 H31 B F20 N O Rh
• Calculated formula: C54 H31 B F20 N O Rh
• SMILES: [Rh]1234567(O[C]2(=[CH]3Cc2ccccc2c2[n]1cccc2)c1ccccc1)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C.Fc1c(c(F)c(F)c(F)c1F)[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Rh(III)-Catalyzed Diastereoselective C-H Bond Addition/Cyclization Cascade of Enone Tethered Aldehydes.
• Authors of publication: Boerth, Jeffrey A.; Ellman, Jonathan A.
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1474 - 1479
• a: 11.854 ± 0.0008 Å
• b: 13.0781 ± 0.0009 Å
• c: 16.154 ± 0.0011 Å
• α: 79.702 ± 0.002°
• β: 80.128 ± 0.002°
• γ: 73.163 ± 0.002°
• Cell volume: 2339.2 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No